(4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid

C26H31ClN4O2 — CID 71226430

IUPAC(4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid
SMILESN#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3N(Cc3ccc(Cl)cc3)C(=O)O)C2)cc1
InChIInChI=1S/C26H31ClN4O2/c27-21-11-7-20(8-12-21)17-31(26(32)33)25-6-2-1-5-24(25)29-22-4-3-15-30(18-22)23-13-9-19(16-28)10-14-23/h7-14,22,24-25,29H,1-6,15,17-18H2,(H,32,33)/t22-,24+,25+/m0/s1
InChIKeyBZXIWYKPLKBHAH-ICDZXHCJSA-N
MW467.01 g/mol
LogP5.26
Rot. Bonds6

About (4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid

(4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid (PubChem CID 71226430) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid
PubChem CID71226430
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Name(4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid
SMILESN#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3N(Cc3ccc(Cl)cc3)C(=O)O)C2)cc1
InChIInChI=1S/C26H31ClN4O2/c27-21-11-7-20(8-12-21)17-31(26(32)33)25-6-2-1-5-24(25)29-22-4-3-15-30(18-22)23-13-9-19(16-28)10-14-23/h7-14,22,24-25,29H,1-6,15,17-18H2,(H,32,33)/t22-,24+,25+/m0/s1
InChIKeyBZXIWYKPLKBHAH-ICDZXHCJSA-N
XLogP5.26
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of (4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid (CID 71226430) is (4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for (4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for (4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid is N#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3N(Cc3ccc(Cl)cc3)C(=O)O)C2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is BZXIWYKPLKBHAH-ICDZXHCJSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c27-21-11-7-20(8-12-21)17-31(26(32)33)25-6-2-1-5-24(25)29-22-4-3-15-30(18-22)23-13-9-19(16-28)10-14-23/h7-14,22,24-25,29H,1-6,15,17-18H2,(H,32,33)/t22-,24+,25+/m0/s1.
What are the key properties of (4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid?
(4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 467.01 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 71226430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).