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

C24H28N6O2 — CID 53377644

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccc(NC(=O)C4CC4)cc3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C24H28N6O2/c25-15-24(12-13-24)30-14-20(28-29-30)21(16-4-2-1-3-5-16)27-23(32)18-8-10-19(11-9-18)26-22(31)17-6-7-17/h8-11,14,16-17,21H,1-7,12-13H2,(H,26,31)(H,27,32)/t21-/m0/s1
InChIKeyNEPMXTBQPHGVAE-NRFANRHFSA-N
MW432.53 g/mol
LogP3.69
Rot. Bonds7

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

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide (PubChem CID 53377644) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide
PubChem CID53377644
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccc(NC(=O)C4CC4)cc3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C24H28N6O2/c25-15-24(12-13-24)30-14-20(28-29-30)21(16-4-2-1-3-5-16)27-23(32)18-8-10-19(11-9-18)26-22(31)17-6-7-17/h8-11,14,16-17,21H,1-7,12-13H2,(H,26,31)(H,27,32)/t21-/m0/s1
InChIKeyNEPMXTBQPHGVAE-NRFANRHFSA-N
XLogP3.69
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide (CID 53377644) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide is N#CC1(n2cc([C@@H](NC(=O)c3ccc(NC(=O)C4CC4)cc3)C3CCCCC3)nn2)CC1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide?
The InChIKey is NEPMXTBQPHGVAE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N6O2/c25-15-24(12-13-24)30-14-20(28-29-30)21(16-4-2-1-3-5-16)27-23(32)18-8-10-19(11-9-18)26-22(31)17-6-7-17/h8-11,14,16-17,21H,1-7,12-13H2,(H,26,31)(H,27,32)/t21-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide has a molecular weight of 432.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide is sourced from PubChem (CID 53377644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).