3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide

C20H22ClN5O — CID 53379045

IUPAC3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3cccc(Cl)c3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C20H22ClN5O/c21-16-8-4-7-15(11-16)19(27)23-18(14-5-2-1-3-6-14)17-12-26(25-24-17)20(13-22)9-10-20/h4,7-8,11-12,14,18H,1-3,5-6,9-10H2,(H,23,27)/t18-/m0/s1
InChIKeyJYVYOPCNJMOVRT-SFHVURJKSA-N
MW383.88 g/mol
LogP4.00
Rot. Bonds5

About 3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide

3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide (PubChem CID 53379045) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
PubChem CID53379045
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3cccc(Cl)c3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C20H22ClN5O/c21-16-8-4-7-15(11-16)19(27)23-18(14-5-2-1-3-6-14)17-12-26(25-24-17)20(13-22)9-10-20/h4,7-8,11-12,14,18H,1-3,5-6,9-10H2,(H,23,27)/t18-/m0/s1
InChIKeyJYVYOPCNJMOVRT-SFHVURJKSA-N
XLogP4.00
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
The IUPAC name of 3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide (CID 53379045) is 3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
The canonical SMILES for 3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide is N#CC1(n2cc([C@@H](NC(=O)c3cccc(Cl)c3)C3CCCCC3)nn2)CC1.
What is the InChIKey of 3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
The InChIKey is JYVYOPCNJMOVRT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClN5O/c21-16-8-4-7-15(11-16)19(27)23-18(14-5-2-1-3-6-14)17-12-26(25-24-17)20(13-22)9-10-20/h4,7-8,11-12,14,18H,1-3,5-6,9-10H2,(H,23,27)/t18-/m0/s1.
What are the key properties of 3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide has a molecular weight of 383.88 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide is sourced from PubChem (CID 53379045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).