(5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

C18H18ClF3N2OS — CID 112810429

IUPAC(5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18ClF3N2OS/c19-16-7-6-15(26-16)17(25)24-9-1-8-23(10-11-24)12-13-2-4-14(5-3-13)18(20,21)22/h2-7H,1,8-12H2
InChIKeyFCZBRRZBEAADBG-UHFFFAOYSA-N
MW402.87 g/mol
LogP4.77
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

(5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 112810429) has the molecular formula C18H18ClF3N2OS and a molecular weight of 402.87 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID112810429
Molecular FormulaC18H18ClF3N2OS
Molecular Weight402.87 g/mol
Exact Mass402.08
IUPAC Name(5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18ClF3N2OS/c19-16-7-6-15(26-16)17(25)24-9-1-8-23(10-11-24)12-13-2-4-14(5-3-13)18(20,21)22/h2-7H,1,8-12H2
InChIKeyFCZBRRZBEAADBG-UHFFFAOYSA-N
XLogP4.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.87
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55473850
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
N-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 31314920
(5-chlorothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 25236154
1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 78840154
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78840337
(4-ethylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55433059
(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26756626
quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78829355
(5-chlorothiophen-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134014867
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (CID 112810429) is (5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc(Cl)s1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is FCZBRRZBEAADBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2OS/c19-16-7-6-15(26-16)17(25)24-9-1-8-23(10-11-24)12-13-2-4-14(5-3-13)18(20,21)22/h2-7H,1,8-12H2.
What are the key properties of (5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
(5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 402.87 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 112810429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).