(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide

C21H27ClF3N5O — CID 52716424

IUPAC(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C21H27ClF3N5O/c1-13(2)19(27-16-8-7-14(12-15(16)22)21(23,24)25)20(31)26-10-9-18-29-28-17-6-4-3-5-11-30(17)18/h7-8,12-13,19,27H,3-6,9-11H2,1-2H3,(H,26,31)/t19-/m0/s1
InChIKeyFQARRVAXUXQOFW-IBGZPJMESA-N
MW457.93 g/mol
LogP4.47
Rot. Bonds7

About (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide

(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide (PubChem CID 52716424) has the molecular formula C21H27ClF3N5O and a molecular weight of 457.93 g/mol. Its IUPAC name is (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
PubChem CID52716424
Molecular FormulaC21H27ClF3N5O
Molecular Weight457.93 g/mol
Exact Mass457.19
IUPAC Name(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C21H27ClF3N5O/c1-13(2)19(27-16-8-7-14(12-15(16)22)21(23,24)25)20(31)26-10-9-18-29-28-17-6-4-3-5-11-30(17)18/h7-8,12-13,19,27H,3-6,9-11H2,1-2H3,(H,26,31)/t19-/m0/s1
InChIKeyFQARRVAXUXQOFW-IBGZPJMESA-N
XLogP4.47
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide with MolForge

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Related Compounds

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 2514855
2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 55576052
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
2-(3-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 51304479
2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide
CID 55535870
2-(5-chlorothiophen-2-yl)-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 75456428
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
CID 2112816
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
CID 2112817
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 51307429
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 71972782
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide
CID 119388228

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide?
The IUPAC name of (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide (CID 52716424) is (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide?
The canonical SMILES for (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide is CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NCCc1nnc2n1CCCCC2.
What is the InChIKey of (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide?
The InChIKey is FQARRVAXUXQOFW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27ClF3N5O/c1-13(2)19(27-16-8-7-14(12-15(16)22)21(23,24)25)20(31)26-10-9-18-29-28-17-6-4-3-5-11-30(17)18/h7-8,12-13,19,27H,3-6,9-11H2,1-2H3,(H,26,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide?
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide has a molecular weight of 457.93 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide is sourced from PubChem (CID 52716424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).