N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H31F3N4O3 — CID 11214277

IUPACN-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccnc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIInChI=1S/C26H31F3N4O3/c1-17-7-11-30-22(13-17)25(36)9-5-20(6-10-25)32-21-8-12-33(16-21)23(34)15-31-24(35)18-3-2-4-19(14-18)26(27,28)29/h2-4,7,11,13-14,20-21,32,36H,5-6,8-10,12,15-16H2,1H3,(H,31,35)/t20?,21-,25?/m0/s1
InChIKeyGVEGSWDMUUWHFN-JQJXBVGUSA-N
MW504.55 g/mol
LogP3.16
Rot. Bonds6

About N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11214277) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11214277
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC NameN-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccnc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIInChI=1S/C26H31F3N4O3/c1-17-7-11-30-22(13-17)25(36)9-5-20(6-10-25)32-21-8-12-33(16-21)23(34)15-31-24(35)18-3-2-4-19(14-18)26(27,28)29/h2-4,7,11,13-14,20-21,32,36H,5-6,8-10,12,15-16H2,1H3,(H,31,35)/t20?,21-,25?/m0/s1
InChIKeyGVEGSWDMUUWHFN-JQJXBVGUSA-N
XLogP3.16
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11214277) is N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccnc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1.
What is the InChIKey of N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GVEGSWDMUUWHFN-JQJXBVGUSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-17-7-11-30-22(13-17)25(36)9-5-20(6-10-25)32-21-8-12-33(16-21)23(34)15-31-24(35)18-3-2-4-19(14-18)26(27,28)29/h2-4,7,11,13-14,20-21,32,36H,5-6,8-10,12,15-16H2,1H3,(H,31,35)/t20?,21-,25?/m0/s1.
What are the key properties of N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.55 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11214277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).