N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide

C31H40F3N3O2 — CID 44590634

IUPACN-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCCN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C31H40F3N3O2/c1-3-37(29(38)21-23-12-14-26(15-13-23)31(32,33)34)27-16-18-36(19-17-27)22(2)20-28(24-8-5-4-6-9-24)35-30(39)25-10-7-11-25/h4-6,8-9,12-15,22,25,27-28H,3,7,10-11,16-21H2,1-2H3,(H,35,39)/t22?,28-/m0/s1
InChIKeyUOMLSLXBNUUSBV-WNWQKLGWSA-N
MW543.67 g/mol
LogP6.00
Rot. Bonds10

About N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide

N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (PubChem CID 44590634) has the molecular formula C31H40F3N3O2 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
PubChem CID44590634
Molecular FormulaC31H40F3N3O2
Molecular Weight543.67 g/mol
Exact Mass543.31
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCCN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C31H40F3N3O2/c1-3-37(29(38)21-23-12-14-26(15-13-23)31(32,33)34)27-16-18-36(19-17-27)22(2)20-28(24-8-5-4-6-9-24)35-30(39)25-10-7-11-25/h4-6,8-9,12-15,22,25,27-28H,3,7,10-11,16-21H2,1-2H3,(H,35,39)/t22?,28-/m0/s1
InChIKeyUOMLSLXBNUUSBV-WNWQKLGWSA-N
XLogP6.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (CID 44590634) is N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is CCN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The InChIKey is UOMLSLXBNUUSBV-WNWQKLGWSA-N. The full InChI is InChI=1S/C31H40F3N3O2/c1-3-37(29(38)21-23-12-14-26(15-13-23)31(32,33)34)27-16-18-36(19-17-27)22(2)20-28(24-8-5-4-6-9-24)35-30(39)25-10-7-11-25/h4-6,8-9,12-15,22,25,27-28H,3,7,10-11,16-21H2,1-2H3,(H,35,39)/t22?,28-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide has a molecular weight of 543.67 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[ethyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is sourced from PubChem (CID 44590634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).