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

C21H22F3N5O — CID 53378082

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)16-8-6-15(7-9-16)19(30)26-18(14-4-2-1-3-5-14)17-12-29(28-27-17)20(13-25)10-11-20/h6-9,12,14,18H,1-5,10-11H2,(H,26,30)/t18-/m0/s1
InChIKeyRIMCVRDNDXGFFB-SFHVURJKSA-N
MW417.44 g/mol
LogP4.36
Rot. Bonds5

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

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide (PubChem CID 53378082) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide
PubChem CID53378082
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)16-8-6-15(7-9-16)19(30)26-18(14-4-2-1-3-5-14)17-12-29(28-27-17)20(13-25)10-11-20/h6-9,12,14,18H,1-5,10-11H2,(H,26,30)/t18-/m0/s1
InChIKeyRIMCVRDNDXGFFB-SFHVURJKSA-N
XLogP4.36
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide (CID 53378082) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide is N#CC1(n2cc([C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)C3CCCCC3)nn2)CC1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is RIMCVRDNDXGFFB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F3N5O/c22-21(23,24)16-8-6-15(7-9-16)19(30)26-18(14-4-2-1-3-5-14)17-12-29(28-27-17)20(13-25)10-11-20/h6-9,12,14,18H,1-5,10-11H2,(H,26,30)/t18-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 417.44 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 53378082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).