N-[2-[(3S)-3-[[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H31F3N4O3 — CID 11752457

IUPACN-[2-[(3S)-3-[[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIInChI=1S/C26H31F3N4O3/c1-17-5-6-22(30-14-17)25(36)10-7-20(8-11-25)32-21-9-12-33(16-21)23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,20-21,32,36H,7-12,15-16H2,1H3,(H,31,35)/t20?,21-,25?/m0/s1
InChIKeyHXIUUHJTOUYZOH-JQJXBVGUSA-N
MW504.55 g/mol
LogP3.16
Rot. Bonds6

About N-[2-[(3S)-3-[[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11752457) 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-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11752457
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC NameN-[2-[(3S)-3-[[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIInChI=1S/C26H31F3N4O3/c1-17-5-6-22(30-14-17)25(36)10-7-20(8-11-25)32-21-9-12-33(16-21)23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,20-21,32,36H,7-12,15-16H2,1H3,(H,31,35)/t20?,21-,25?/m0/s1
InChIKeyHXIUUHJTOUYZOH-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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Related Compounds

CID 11192346
CID 11192346
CID 10836338
CID 10836338
CID 11214277
CID 11214277
CID 11318368
CID 11318368
CID 11319072
CID 11319072
CID 11329328
CID 11329328
CID 11330529
CID 11330529
CID 11365166
CID 11365166
CID 11387511
CID 11387511
CID 11409228
CID 11409228
CID 11421712
CID 11421712
CID 11466237
CID 11466237

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11752457) is N-[2-[(3S)-3-[[4-hydroxy-4-(5-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-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1.
What is the InChIKey of N-[2-[(3S)-3-[[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HXIUUHJTOUYZOH-JQJXBVGUSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-17-5-6-22(30-14-17)25(36)10-7-20(8-11-25)32-21-9-12-33(16-21)23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,20-21,32,36H,7-12,15-16H2,1H3,(H,31,35)/t20?,21-,25?/m0/s1.
What are the key properties of N-[2-[(3S)-3-[[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[[4-hydroxy-4-(5-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-(5-methyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11752457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).