2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one

C73H89F9N12O6S — CID 146347058

IUPAC2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one
SMILESCC(CC1CC(c2ccccc2C(F)(F)F)CCN1C(=O)c1n[nH]c2c1CN(C(C)(C)CC1CC(c3ccccc3C(F)(F)F)CCN1C(=O)c1n[nH]c3c1CN(C(=O)C(C)(C)C)CCC3)CCC2)CS(=O)(=O)N1CCCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C73H89F9N12O6S/c1-44(43-101(99,100)92-31-15-24-61-55(42-92)62(86-85-61)65(95)89-32-25-45(26-33-89)50-16-7-10-19-56(50)71(74,75)76)36-48-37-46(51-17-8-11-20-57(51)72(77,78)79)27-34-93(48)66(96)64-54-41-91(30-14-23-60(54)84-88-64)70(5,6)39-49-38-47(52-18-9-12-21-58(52)73(80,81)82)28-35-94(49)67(97)63-53-40-90(68(98)69(2,3)4)29-13-22-59(53)83-87-63/h7-12,16-21,44-49H,13-15,22-43H2,1-6H3,(H,83,87)(H,84,88)(H,85,86)
InChIKeyJQTXSMGKXJCALR-UHFFFAOYSA-N
MW1433.64 g/mol
LogP13.45
Rot. Bonds14

About 2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one

2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one (PubChem CID 146347058) has the molecular formula C73H89F9N12O6S and a molecular weight of 1433.64 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one
PubChem CID146347058
Molecular FormulaC73H89F9N12O6S
Molecular Weight1433.64 g/mol
Exact Mass1432.66
IUPAC Name2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one
SMILESCC(CC1CC(c2ccccc2C(F)(F)F)CCN1C(=O)c1n[nH]c2c1CN(C(C)(C)CC1CC(c3ccccc3C(F)(F)F)CCN1C(=O)c1n[nH]c3c1CN(C(=O)C(C)(C)C)CCC3)CCC2)CS(=O)(=O)N1CCCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C73H89F9N12O6S/c1-44(43-101(99,100)92-31-15-24-61-55(42-92)62(86-85-61)65(95)89-32-25-45(26-33-89)50-16-7-10-19-56(50)71(74,75)76)36-48-37-46(51-17-8-11-20-57(51)72(77,78)79)27-34-93(48)66(96)64-54-41-91(30-14-23-60(54)84-88-64)70(5,6)39-49-38-47(52-18-9-12-21-58(52)73(80,81)82)28-35-94(49)67(97)63-53-40-90(68(98)69(2,3)4)29-13-22-59(53)83-87-63/h7-12,16-21,44-49H,13-15,22-43H2,1-6H3,(H,83,87)(H,84,88)(H,85,86)
InChIKeyJQTXSMGKXJCALR-UHFFFAOYSA-N
XLogP13.45
TPSA207.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001433.64
LogP ≤ 513.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one (CID 146347058) is 2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one is CC(CC1CC(c2ccccc2C(F)(F)F)CCN1C(=O)c1n[nH]c2c1CN(C(C)(C)CC1CC(c3ccccc3C(F)(F)F)CCN1C(=O)c1n[nH]c3c1CN(C(=O)C(C)(C)C)CCC3)CCC2)CS(=O)(=O)N1CCCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of 2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?
The InChIKey is JQTXSMGKXJCALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H89F9N12O6S/c1-44(43-101(99,100)92-31-15-24-61-55(42-92)62(86-85-61)65(95)89-32-25-45(26-33-89)50-16-7-10-19-56(50)71(74,75)76)36-48-37-46(51-17-8-11-20-57(51)72(77,78)79)27-34-93(48)66(96)64-54-41-91(30-14-23-60(54)84-88-64)70(5,6)39-49-38-47(52-18-9-12-21-58(52)73(80,81)82)28-35-94(49)67(97)63-53-40-90(68(98)69(2,3)4)29-13-22-59(53)83-87-63/h7-12,16-21,44-49H,13-15,22-43H2,1-6H3,(H,83,87)(H,84,88)(H,85,86).
What are the key properties of 2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one?
2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one has a molecular weight of 1433.64 g/mol, XLogP of 13.45, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[2-[2-methyl-3-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]sulfonyl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one is sourced from PubChem (CID 146347058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).