2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

C23H25ClF3N5O2 — CID 32659435

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESO=C(CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C23H25ClF3N5O2/c24-19-12-16(23(25,26)27)14-28-22(19)31-8-3-7-30(10-11-31)15-20(33)29-17-4-1-5-18(13-17)32-9-2-6-21(32)34/h1,4-5,12-14H,2-3,6-11,15H2,(H,29,33)
InChIKeyJGROJIVKAXRPEE-UHFFFAOYSA-N
MW495.93 g/mol
LogP4.03
Rot. Bonds5

About 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 32659435) has the molecular formula C23H25ClF3N5O2 and a molecular weight of 495.93 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
PubChem CID32659435
Molecular FormulaC23H25ClF3N5O2
Molecular Weight495.93 g/mol
Exact Mass495.16
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESO=C(CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C23H25ClF3N5O2/c24-19-12-16(23(25,26)27)14-28-22(19)31-8-3-7-30(10-11-31)15-20(33)29-17-4-1-5-18(13-17)32-9-2-6-21(32)34/h1,4-5,12-14H,2-3,6-11,15H2,(H,29,33)
InChIKeyJGROJIVKAXRPEE-UHFFFAOYSA-N
XLogP4.03
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 27208040
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29471315
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 29471284
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 27214639
N-[1-(2-chlorophenyl)ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 46672783
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618121
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 121054613
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 24565785
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 46678257
N-[3-(2-oxopiperidin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 71806485
N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27214568
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27208064

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 32659435) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is O=C(CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1cccc(N2CCCC2=O)c1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The InChIKey is JGROJIVKAXRPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5O2/c24-19-12-16(23(25,26)27)14-28-22(19)31-8-3-7-30(10-11-31)15-20(33)29-17-4-1-5-18(13-17)32-9-2-6-21(32)34/h1,4-5,12-14H,2-3,6-11,15H2,(H,29,33).
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 495.93 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 32659435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).