2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide

C20H18ClF6N3O — CID 28985128

IUPAC2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide
SMILESO=C(NC(N1CCCC[C@H]1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C20H18ClF6N3O/c21-15-8-2-1-7-14(15)17(31)29-18(19(22,23)24,20(25,26)27)30-11-4-3-9-16(30)13-6-5-10-28-12-13/h1-2,5-8,10,12,16H,3-4,9,11H2,(H,29,31)/t16-/m0/s1
InChIKeyXKDMDKUZJRMUPB-INIZCTEOSA-N
MW465.83 g/mol
LogP5.51
Rot. Bonds4

About 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide

2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide (PubChem CID 28985128) has the molecular formula C20H18ClF6N3O and a molecular weight of 465.83 g/mol. Its IUPAC name is 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide
PubChem CID28985128
Molecular FormulaC20H18ClF6N3O
Molecular Weight465.83 g/mol
Exact Mass465.10
IUPAC Name2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide
SMILESO=C(NC(N1CCCC[C@H]1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C20H18ClF6N3O/c21-15-8-2-1-7-14(15)17(31)29-18(19(22,23)24,20(25,26)27)30-11-4-3-9-16(30)13-6-5-10-28-12-13/h1-2,5-8,10,12,16H,3-4,9,11H2,(H,29,31)/t16-/m0/s1
InChIKeyXKDMDKUZJRMUPB-INIZCTEOSA-N
XLogP5.51
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.83
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide
CID 4605251
methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate
CID 579748
2-hydroxybenzoic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 159601367
3-(1-methylpyrrolidin-2-yl)pyridine;oxalic acid
CID 159143425
carbonic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 175253696
N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide
CID 146611635
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
carbamic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174664088
(2-methylphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110871555
methanol;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174330723
2-pyridin-3-ylpiperidin-1-amine
CID 5026347
2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 138734026

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide (CID 28985128) is 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide is O=C(NC(N1CCCC[C@H]1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide?
The InChIKey is XKDMDKUZJRMUPB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClF6N3O/c21-15-8-2-1-7-14(15)17(31)29-18(19(22,23)24,20(25,26)27)30-11-4-3-9-16(30)13-6-5-10-28-12-13/h1-2,5-8,10,12,16H,3-4,9,11H2,(H,29,31)/t16-/m0/s1.
What are the key properties of 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide?
2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide has a molecular weight of 465.83 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 28985128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).