[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C21H21ClF3N7O — CID 24965287

IUPAC[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)c(Cl)n3)CC[C@H]2C)c1
InChIInChI=1S/C21H21ClF3N7O/c1-13-3-4-17(32-27-6-7-28-32)15(11-13)19(33)31-10-9-30(8-5-14(31)2)20-26-12-16(18(22)29-20)21(23,24)25/h3-4,6-7,11-12,14H,5,8-10H2,1-2H3/t14-/m1/s1
InChIKeyGOJNJXTZTUUGII-CQSZACIVSA-N
MW479.89 g/mol
LogP3.78
Rot. Bonds3

About [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 24965287) has the molecular formula C21H21ClF3N7O and a molecular weight of 479.89 g/mol. Its IUPAC name is [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID24965287
Molecular FormulaC21H21ClF3N7O
Molecular Weight479.89 g/mol
Exact Mass479.14
IUPAC Name[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)c(Cl)n3)CC[C@H]2C)c1
InChIInChI=1S/C21H21ClF3N7O/c1-13-3-4-17(32-27-6-7-28-32)15(11-13)19(33)31-10-9-30(8-5-14(31)2)20-26-12-16(18(22)29-20)21(23,24)25/h3-4,6-7,11-12,14H,5,8-10H2,1-2H3/t14-/m1/s1
InChIKeyGOJNJXTZTUUGII-CQSZACIVSA-N
XLogP3.78
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 24965287) is [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)c(Cl)n3)CC[C@H]2C)c1.
What is the InChIKey of [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is GOJNJXTZTUUGII-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21ClF3N7O/c1-13-3-4-17(32-27-6-7-28-32)15(11-13)19(33)31-10-9-30(8-5-14(31)2)20-26-12-16(18(22)29-20)21(23,24)25/h3-4,6-7,11-12,14H,5,8-10H2,1-2H3/t14-/m1/s1.
What are the key properties of [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 479.89 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 24965287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).