cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone

C29H38F3N3O3 — CID 134532396

IUPACcyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone
SMILESCOc1ncc(C(F)(F)F)cc1CNC1C(c2ccccc2)N(C(=O)C2CCCCC2)CC1C(C)(C)OC
InChIInChI=1S/C29H38F3N3O3/c1-28(2,38-4)23-18-35(27(36)20-13-9-6-10-14-20)25(19-11-7-5-8-12-19)24(23)33-16-21-15-22(29(30,31)32)17-34-26(21)37-3/h5,7-8,11-12,15,17,20,23-25,33H,6,9-10,13-14,16,18H2,1-4H3
InChIKeySMGYWJJAVLAJQL-UHFFFAOYSA-N
MW533.64 g/mol
LogP5.77
Rot. Bonds8

About cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone

cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone (PubChem CID 134532396) has the molecular formula C29H38F3N3O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone
PubChem CID134532396
Molecular FormulaC29H38F3N3O3
Molecular Weight533.64 g/mol
Exact Mass533.29
IUPAC Namecyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone
SMILESCOc1ncc(C(F)(F)F)cc1CNC1C(c2ccccc2)N(C(=O)C2CCCCC2)CC1C(C)(C)OC
InChIInChI=1S/C29H38F3N3O3/c1-28(2,38-4)23-18-35(27(36)20-13-9-6-10-14-20)25(19-11-7-5-8-12-19)24(23)33-16-21-15-22(29(30,31)32)17-34-26(21)37-3/h5,7-8,11-12,15,17,20,23-25,33H,6,9-10,13-14,16,18H2,1-4H3
InChIKeySMGYWJJAVLAJQL-UHFFFAOYSA-N
XLogP5.77
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylcyclohexane-1-carboxamide
CID 168280932
N-(3-methoxybenzyl)-3-phenyl-2-(1H-pyrrol-1-yl)propanamide
CID 6623034
N-((5-(4-fluoro-2-methoxyphenyl)pyridin-3-yl)methyl)benzamide
CID 54584798
N-((5-(4-fluoro-2-methoxyphenyl)pyridin-3-yl)methyl)cyclobutanecarboxamide
CID 54585737
N-((5-(4-fluoro-2-methoxyphenyl)pyridin-3-yl)methyl)butyramide
CID 54585738
N-((5-(4-fluoro-2-methoxyphenyl)pyridin-3-yl)methyl)cyclopropanecarboxamide
CID 54587760
N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11318368
Benzamide, N-(2-(((3R)-1-(trans-4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl)-3-pyrrolidinyl)amino)-2-oxoethyl)-3-(trifluoromethyl)-
CID 11527661
(2R,3S) N1-[(3S)-Hexahydro-1-(3-(4-methoxyphenyl)pyrid-5-ylmethyl)-2-oxo-1H-azepin-3-yl]-2-(2-methylpropyl)-3-(propyl)-butanediamide
CID 44410499
N-({1-[4-(6-Methoxy-pyridin-3-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46927117
2-[4-(6-Methoxypyridin-3-yl)cyclohexyl]amino-2-[1-(trans-3,4,5-trifluorocinnamoyl)-piperidin-4-yl]-acetamide
CID 57344315
(2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]pyridin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one
CID 71626223

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone (CID 134532396) is cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone is COc1ncc(C(F)(F)F)cc1CNC1C(c2ccccc2)N(C(=O)C2CCCCC2)CC1C(C)(C)OC.
What is the InChIKey of cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone?
The InChIKey is SMGYWJJAVLAJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N3O3/c1-28(2,38-4)23-18-35(27(36)20-13-9-6-10-14-20)25(19-11-7-5-8-12-19)24(23)33-16-21-15-22(29(30,31)32)17-34-26(21)37-3/h5,7-8,11-12,15,17,20,23-25,33H,6,9-10,13-14,16,18H2,1-4H3.
What are the key properties of cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone?
cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone has a molecular weight of 533.64 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 134532396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).