[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone

C20H16ClF4N3OS — CID 30454346

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(F)cccc2s1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H16ClF4N3OS/c21-14-9-12(20(23,24)25)11-26-18(14)27-5-2-6-28(8-7-27)19(29)17-10-13-15(22)3-1-4-16(13)30-17/h1,3-4,9-11H,2,5-8H2
InChIKeyRNVZRGJNMCCDTE-UHFFFAOYSA-N
MW457.88 g/mol
LogP5.46
Rot. Bonds2

About [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone (PubChem CID 30454346) has the molecular formula C20H16ClF4N3OS and a molecular weight of 457.88 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
PubChem CID30454346
Molecular FormulaC20H16ClF4N3OS
Molecular Weight457.88 g/mol
Exact Mass457.06
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(F)cccc2s1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H16ClF4N3OS/c21-14-9-12(20(23,24)25)11-26-18(14)27-5-2-6-28(8-7-27)19(29)17-10-13-15(22)3-1-4-16(13)30-17/h1,3-4,9-11H,2,5-8H2
InChIKeyRNVZRGJNMCCDTE-UHFFFAOYSA-N
XLogP5.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 38682030
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 46679955
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one
CID 30450826
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 46680040
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131950433
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46680214
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 4245594
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 26291024
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone (CID 30454346) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(F)cccc2s1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone?
The InChIKey is RNVZRGJNMCCDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3OS/c21-14-9-12(20(23,24)25)11-26-18(14)27-5-2-6-28(8-7-27)19(29)17-10-13-15(22)3-1-4-16(13)30-17/h1,3-4,9-11H,2,5-8H2.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone has a molecular weight of 457.88 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 30454346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).