[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[3-methyl-4-(triazol-2-yl)phenyl]methanone

C21H21ClF3N7O — CID 142761873

IUPAC[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[3-methyl-4-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ncc(C(F)(F)F)c(Cl)n3)CC[C@H]2C)ccc1-n1nccn1
InChIInChI=1S/C21H21ClF3N7O/c1-13-11-15(3-4-17(13)32-27-6-7-28-32)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
InChIKeyXHNIATAVTYSUTP-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]-[3-methyl-4-(triazol-2-yl)phenyl]methanone

[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[3-methyl-4-(triazol-2-yl)phenyl]methanone (PubChem CID 142761873) 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]-[3-methyl-4-(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]-[3-methyl-4-(triazol-2-yl)phenyl]methanone
PubChem CID142761873
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]-[3-methyl-4-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ncc(C(F)(F)F)c(Cl)n3)CC[C@H]2C)ccc1-n1nccn1
InChIInChI=1S/C21H21ClF3N7O/c1-13-11-15(3-4-17(13)32-27-6-7-28-32)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
InChIKeyXHNIATAVTYSUTP-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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Related Compounds

[4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67997213
[(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964936
[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134287151
[(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 67173533
[7-methyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121364726
[(7R)-4-(4-amino-5-methylfuro[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90656181
[(7S)-7-methyl-4-(4-methyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67174168
[4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123534011
5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137137554
(7-methyl-4-quinolin-2-yl-1,4-diazepan-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 24815216
6-methyl-1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122112680
[3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 172649573

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]-[3-methyl-4-(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]-[3-methyl-4-(triazol-2-yl)phenyl]methanone (CID 142761873) is [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[3-methyl-4-(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]-[3-methyl-4-(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]-[3-methyl-4-(triazol-2-yl)phenyl]methanone is Cc1cc(C(=O)N2CCN(c3ncc(C(F)(F)F)c(Cl)n3)CC[C@H]2C)ccc1-n1nccn1.
What is the InChIKey of [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[3-methyl-4-(triazol-2-yl)phenyl]methanone?
The InChIKey is XHNIATAVTYSUTP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21ClF3N7O/c1-13-11-15(3-4-17(13)32-27-6-7-28-32)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]-[3-methyl-4-(triazol-2-yl)phenyl]methanone?
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[3-methyl-4-(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]-[3-methyl-4-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 142761873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).