N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide

C23H24ClF3N6O — CID 24618090

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C23H24ClF3N6O/c24-19-6-7-21(33-16-28-15-29-33)20(12-19)30-22(34)14-32-9-1-8-31(10-11-32)13-17-2-4-18(5-3-17)23(25,26)27/h2-7,12,15-16H,1,8-11,13-14H2,(H,30,34)
InChIKeyFPFYEQVBEXAGPX-UHFFFAOYSA-N
MW492.93 g/mol
LogP4.09
Rot. Bonds6

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 24618090) has the molecular formula C23H24ClF3N6O and a molecular weight of 492.93 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID24618090
Molecular FormulaC23H24ClF3N6O
Molecular Weight492.93 g/mol
Exact Mass492.17
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C23H24ClF3N6O/c24-19-6-7-21(33-16-28-15-29-33)20(12-19)30-22(34)14-32-9-1-8-31(10-11-32)13-17-2-4-18(5-3-17)23(25,26)27/h2-7,12,15-16H,1,8-11,13-14H2,(H,30,34)
InChIKeyFPFYEQVBEXAGPX-UHFFFAOYSA-N
XLogP4.09
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26653227
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 40952874
N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 37205591
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 78828711
2-[4-(propan-2-ylamino)piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 56542806
2-[(3S)-3-methylpiperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8903430
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8897148
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 9116505
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8686577
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide
CID 102561515
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 8686385

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide (CID 24618090) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is FPFYEQVBEXAGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6O/c24-19-6-7-21(33-16-28-15-29-33)20(12-19)30-22(34)14-32-9-1-8-31(10-11-32)13-17-2-4-18(5-3-17)23(25,26)27/h2-7,12,15-16H,1,8-11,13-14H2,(H,30,34).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 492.93 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 24618090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).