N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide

C20H22FN5O — CID 53378924

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccccc3F)C3CCCCC3)nn2)CC1
InChIInChI=1S/C20H22FN5O/c21-16-9-5-4-8-15(16)19(27)23-18(14-6-2-1-3-7-14)17-12-26(25-24-17)20(13-22)10-11-20/h4-5,8-9,12,14,18H,1-3,6-7,10-11H2,(H,23,27)/t18-/m0/s1
InChIKeyWITFZHVKNGJFBP-SFHVURJKSA-N
MW367.43 g/mol
LogP3.48
Rot. Bonds5

About N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide (PubChem CID 53378924) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide
PubChem CID53378924
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccccc3F)C3CCCCC3)nn2)CC1
InChIInChI=1S/C20H22FN5O/c21-16-9-5-4-8-15(16)19(27)23-18(14-6-2-1-3-7-14)17-12-26(25-24-17)20(13-22)10-11-20/h4-5,8-9,12,14,18H,1-3,6-7,10-11H2,(H,23,27)/t18-/m0/s1
InChIKeyWITFZHVKNGJFBP-SFHVURJKSA-N
XLogP3.48
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide (CID 53378924) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide is N#CC1(n2cc([C@@H](NC(=O)c3ccccc3F)C3CCCCC3)nn2)CC1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide?
The InChIKey is WITFZHVKNGJFBP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN5O/c21-16-9-5-4-8-15(16)19(27)23-18(14-6-2-1-3-7-14)17-12-26(25-24-17)20(13-22)10-11-20/h4-5,8-9,12,14,18H,1-3,6-7,10-11H2,(H,23,27)/t18-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide has a molecular weight of 367.43 g/mol, XLogP of 3.48, 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]-2-fluorobenzamide is sourced from PubChem (CID 53378924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).