[2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C21H21ClF3N3O — CID 55478642

IUPAC[2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1c1ccccc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21ClF3N3O/c22-18-5-2-1-4-15(18)16-12-17(16)20(29)28-9-3-8-27(10-11-28)19-7-6-14(13-26-19)21(23,24)25/h1-2,4-7,13,16-17H,3,8-12H2
InChIKeyBRZXZMWBVQSPTB-UHFFFAOYSA-N
MW423.87 g/mol
LogP4.60
Rot. Bonds3

About [2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

[2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 55478642) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is [2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID55478642
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name[2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1c1ccccc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21ClF3N3O/c22-18-5-2-1-4-15(18)16-12-17(16)20(29)28-9-3-8-27(10-11-28)19-7-6-14(13-26-19)21(23,24)25/h1-2,4-7,13,16-17H,3,8-12H2
InChIKeyBRZXZMWBVQSPTB-UHFFFAOYSA-N
XLogP4.60
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
[2-(2-chlorophenyl)cyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51291684
N-(2-chlorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 55351597
[2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 55474974
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 43019033
[2-(2-chlorophenyl)cyclopropyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 51292018
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 55701768
[5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 75194160
(2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31370609
1-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]piperidin-2-one
CID 56515315

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 55478642) is [2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is O=C(C1CC1c1ccccc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is BRZXZMWBVQSPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c22-18-5-2-1-4-15(18)16-12-17(16)20(29)28-9-3-8-27(10-11-28)19-7-6-14(13-26-19)21(23,24)25/h1-2,4-7,13,16-17H,3,8-12H2.
What are the key properties of [2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
[2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 423.87 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55478642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).