(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

C25H27ClF3N5O — CID 2514855

IUPAC(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
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C25H27ClF3N5O/c1-15(2)22(31-20-12-9-17(14-19(20)26)25(27,28)29)24(35)30-18-10-7-16(8-11-18)23-33-32-21-6-4-3-5-13-34(21)23/h7-12,14-15,22,31H,3-6,13H2,1-2H3,(H,30,35)/t22-/m1/s1
InChIKeyNWQAKSBLDLCCDE-JOCHJYFZSA-N
MW505.97 g/mol
LogP6.42
Rot. Bonds6

About (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

(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 (PubChem CID 2514855) has the molecular formula C25H27ClF3N5O and a molecular weight of 505.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2514855
Molecular FormulaC25H27ClF3N5O
Molecular Weight505.97 g/mol
Exact Mass505.19
IUPAC Name(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
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C25H27ClF3N5O/c1-15(2)22(31-20-12-9-17(14-19(20)26)25(27,28)29)24(35)30-18-10-7-16(8-11-18)23-33-32-21-6-4-3-5-13-34(21)23/h7-12,14-15,22,31H,3-6,13H2,1-2H3,(H,30,35)/t22-/m1/s1
InChIKeyNWQAKSBLDLCCDE-JOCHJYFZSA-N
XLogP6.42
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of (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?
The InChIKey is NWQAKSBLDLCCDE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27ClF3N5O/c1-15(2)22(31-20-12-9-17(14-19(20)26)25(27,28)29)24(35)30-18-10-7-16(8-11-18)23-33-32-21-6-4-3-5-13-34(21)23/h7-12,14-15,22,31H,3-6,13H2,1-2H3,(H,30,35)/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 505.97 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2514855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).