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

C15H17ClF6N4O — CID 29471315

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NCC(F)(F)F
InChIInChI=1S/C15H17ClF6N4O/c16-11-6-10(15(20,21)22)7-23-13(11)26-3-1-2-25(4-5-26)8-12(27)24-9-14(17,18)19/h6-7H,1-5,8-9H2,(H,24,27)
InChIKeySGBGKWRNMDIGKA-UHFFFAOYSA-N
MW418.77 g/mol
LogP2.94
Rot. Bonds4

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

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 29471315) has the molecular formula C15H17ClF6N4O and a molecular weight of 418.77 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID29471315
Molecular FormulaC15H17ClF6N4O
Molecular Weight418.77 g/mol
Exact Mass418.10
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NCC(F)(F)F
InChIInChI=1S/C15H17ClF6N4O/c16-11-6-10(15(20,21)22)7-23-13(11)26-3-1-2-25(4-5-26)8-12(27)24-9-14(17,18)19/h6-7H,1-5,8-9H2,(H,24,27)
InChIKeySGBGKWRNMDIGKA-UHFFFAOYSA-N
XLogP2.94
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.77
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 29471284
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27214507
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 32659435
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 27208040
N-[1-(2-chlorophenyl)ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 46672783
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 27214639
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
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 39975684
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27208064
N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27214568
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 29471315) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NCC(F)(F)F.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is SGBGKWRNMDIGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF6N4O/c16-11-6-10(15(20,21)22)7-23-13(11)26-3-1-2-25(4-5-26)8-12(27)24-9-14(17,18)19/h6-7H,1-5,8-9H2,(H,24,27).
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 418.77 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 29471315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).