N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

C27H31F4N3O3 — CID 58463952

IUPACN-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C2(F)CCC(N3CCC(CC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C27H31F4N3O3/c1-37-24-6-5-21(15-32-24)26(28)10-7-22(8-11-26)34-12-9-18(17-34)13-23(35)16-33-25(36)19-3-2-4-20(14-19)27(29,30)31/h2-6,14-15,18,22H,7-13,16-17H2,1H3,(H,33,36)
InChIKeyJNXJJZPBZJWRTF-UHFFFAOYSA-N
MW521.56 g/mol
LogP4.93
Rot. Bonds8

About N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (PubChem CID 58463952) has the molecular formula C27H31F4N3O3 and a molecular weight of 521.56 g/mol. Its IUPAC name is N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
PubChem CID58463952
Molecular FormulaC27H31F4N3O3
Molecular Weight521.56 g/mol
Exact Mass521.23
IUPAC NameN-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C2(F)CCC(N3CCC(CC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C27H31F4N3O3/c1-37-24-6-5-21(15-32-24)26(28)10-7-22(8-11-26)34-12-9-18(17-34)13-23(35)16-33-25(36)19-3-2-4-20(14-19)27(29,30)31/h2-6,14-15,18,22H,7-13,16-17H2,1H3,(H,33,36)
InChIKeyJNXJJZPBZJWRTF-UHFFFAOYSA-N
XLogP4.93
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3S)-1-[4-(2-cyclopropylpyrimidin-5-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463951
N-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11527661
N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463896
N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463913
N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463985
N-[3-[(3S)-1-[4-hydroxy-4-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463903
N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463966
N-[2-[[1-[4-hydroxy-4-(2-methoxypyrimidin-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556137
N-[2-[[1-[4-(4-acetylphenyl)-4-fluorocyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 162559759
N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241718
N-[2-[[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46927117
N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463988

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (CID 58463952) is N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is COc1ccc(C2(F)CCC(N3CCC(CC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.
What is the InChIKey of N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JNXJJZPBZJWRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N3O3/c1-37-24-6-5-21(15-32-24)26(28)10-7-22(8-11-26)34-12-9-18(17-34)13-23(35)16-33-25(36)19-3-2-4-20(14-19)27(29,30)31/h2-6,14-15,18,22H,7-13,16-17H2,1H3,(H,33,36).
What are the key properties of N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?
N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide has a molecular weight of 521.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58463952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).