N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H31F3N4O4 — CID 11318368

IUPACN-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C26H31F3N4O4/c1-37-22-6-5-19(14-30-22)25(36)10-7-20(8-11-25)32-21-9-12-33(16-21)23(34)15-31-24(35)17-3-2-4-18(13-17)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
InChIKeyQXRPAJYCGSBMLK-JQJXBVGUSA-N
MW520.55 g/mol
LogP2.86
Rot. Bonds7

About N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11318368) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11318368
Molecular FormulaC26H31F3N4O4
Molecular Weight520.55 g/mol
Exact Mass520.23
IUPAC NameN-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C26H31F3N4O4/c1-37-22-6-5-19(14-30-22)25(36)10-7-20(8-11-25)32-21-9-12-33(16-21)23(34)15-31-24(35)17-3-2-4-18(13-17)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
InChIKeyQXRPAJYCGSBMLK-JQJXBVGUSA-N
XLogP2.86
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11318368) is N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.
What is the InChIKey of N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QXRPAJYCGSBMLK-JQJXBVGUSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-37-22-6-5-19(14-30-22)25(36)10-7-20(8-11-25)32-21-9-12-33(16-21)23(34)15-31-24(35)17-3-2-4-18(13-17)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-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 520.55 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11318368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).