N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide

C27H30F3N5O4S — CID 146561611

IUPACN-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=O)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1
InChIInChI=1S/C27H30F3N5O4S/c1-33-14-20(15-33)26(37)32-13-17-5-6-22-23(18-3-2-4-19(12-18)25(31)36)16-35(24(22)11-17)21-7-9-34(10-8-21)40(38,39)27(28,29)30/h2-6,11-12,16,20-21H,7-10,13-15H2,1H3,(H2,31,36)(H,32,37)
InChIKeyRRDUFMLDCRYUHH-UHFFFAOYSA-N
MW577.63 g/mol
LogP3.07
Rot. Bonds7

About N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide

N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide (PubChem CID 146561611) has the molecular formula C27H30F3N5O4S and a molecular weight of 577.63 g/mol. Its IUPAC name is N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide
PubChem CID146561611
Molecular FormulaC27H30F3N5O4S
Molecular Weight577.63 g/mol
Exact Mass577.20
IUPAC NameN-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=O)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1
InChIInChI=1S/C27H30F3N5O4S/c1-33-14-20(15-33)26(37)32-13-17-5-6-22-23(18-3-2-4-19(12-18)25(31)36)16-35(24(22)11-17)21-7-9-34(10-8-21)40(38,39)27(28,29)30/h2-6,11-12,16,20-21H,7-10,13-15H2,1H3,(H2,31,36)(H,32,37)
InChIKeyRRDUFMLDCRYUHH-UHFFFAOYSA-N
XLogP3.07
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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AS-99 free base
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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide (CID 146561611) is N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide is CN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=O)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1.
What is the InChIKey of N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide?
The InChIKey is RRDUFMLDCRYUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4S/c1-33-14-20(15-33)26(37)32-13-17-5-6-22-23(18-3-2-4-19(12-18)25(31)36)16-35(24(22)11-17)21-7-9-34(10-8-21)40(38,39)27(28,29)30/h2-6,11-12,16,20-21H,7-10,13-15H2,1H3,(H2,31,36)(H,32,37).
What are the key properties of N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide?
N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide has a molecular weight of 577.63 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 146561611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).