trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide

C21H25ClN2O2 — CID 91777723

IUPACtrans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C([C@H]1CCC[C@H](O)C1)N(CCc1ccc(Cl)cc1)Cc1ccncc1
InChIInChI=1S/C21H25ClN2O2/c22-19-6-4-16(5-7-19)10-13-24(15-17-8-11-23-12-9-17)21(26)18-2-1-3-20(25)14-18/h4-9,11-12,18,20,25H,1-3,10,13-15H2/t18-,20-/m0/s1
InChIKeyBNFDDOYOWSOYFZ-ICSRJNTNSA-N
MW372.90 g/mol
LogP3.86
Rot. Bonds6

About trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide

trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 91777723) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
PubChem CID91777723
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Nametrans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C([C@H]1CCC[C@H](O)C1)N(CCc1ccc(Cl)cc1)Cc1ccncc1
InChIInChI=1S/C21H25ClN2O2/c22-19-6-4-16(5-7-19)10-13-24(15-17-8-11-23-12-9-17)21(26)18-2-1-3-20(25)14-18/h4-9,11-12,18,20,25H,1-3,10,13-15H2/t18-,20-/m0/s1
InChIKeyBNFDDOYOWSOYFZ-ICSRJNTNSA-N
XLogP3.86
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide
CID 91759896
N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 74241386
cis-(1S,3R)-3-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 91835660
2-(4-chlorophenyl)-N-(2-phenylethyl)-N-(pyridin-4-ylmethyl)acetamide
CID 51131658
N-(2-phenylethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexanecarboxamide
CID 42698365
N-(3-methoxypropyl)-N-(pyridin-4-ylmethyl)cyclopentanecarboxamide
CID 56782285
cis-(1R,3S)-3-amino-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)cyclopentane-1-carboxamide
CID 133130182
trans-(1S,3S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 91783397
N-benzyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 83288981
cis-(1S,3R)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 91774938
3-amino-N-benzyl-N-(2-phenylethyl)cyclopentane-1-carboxamide
CID 119675945
1-(4-chlorobenzoyl)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 55436225

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide (CID 91777723) is trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide is O=C([C@H]1CCC[C@H](O)C1)N(CCc1ccc(Cl)cc1)Cc1ccncc1.
What is the InChIKey of trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is BNFDDOYOWSOYFZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c22-19-6-4-16(5-7-19)10-13-24(15-17-8-11-23-12-9-17)21(26)18-2-1-3-20(25)14-18/h4-9,11-12,18,20,25H,1-3,10,13-15H2/t18-,20-/m0/s1.
What are the key properties of trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 372.90 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 91777723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).