2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide

C16H19ClF4N2O — CID 155512900

IUPAC2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide
SMILESCC(C)N1CC[C@H](NC(=O)c2ccc(C(F)(F)F)cc2Cl)[C@H](F)C1
InChIInChI=1S/C16H19ClF4N2O/c1-9(2)23-6-5-14(13(18)8-23)22-15(24)11-4-3-10(7-12(11)17)16(19,20)21/h3-4,7,9,13-14H,5-6,8H2,1-2H3,(H,22,24)/t13-,14+/m1/s1
InChIKeyVNYMKPMXOYCTFQ-KGLIPLIRSA-N
MW366.79 g/mol
LogP3.91
Rot. Bonds3

About 2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide

2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide (PubChem CID 155512900) has the molecular formula C16H19ClF4N2O and a molecular weight of 366.79 g/mol. Its IUPAC name is 2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide
PubChem CID155512900
Molecular FormulaC16H19ClF4N2O
Molecular Weight366.79 g/mol
Exact Mass366.11
IUPAC Name2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide
SMILESCC(C)N1CC[C@H](NC(=O)c2ccc(C(F)(F)F)cc2Cl)[C@H](F)C1
InChIInChI=1S/C16H19ClF4N2O/c1-9(2)23-6-5-14(13(18)8-23)22-15(24)11-4-3-10(7-12(11)17)16(19,20)21/h3-4,7,9,13-14H,5-6,8H2,1-2H3,(H,22,24)/t13-,14+/m1/s1
InChIKeyVNYMKPMXOYCTFQ-KGLIPLIRSA-N
XLogP3.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.79
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide (CID 155512900) is 2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide is CC(C)N1CC[C@H](NC(=O)c2ccc(C(F)(F)F)cc2Cl)[C@H](F)C1.
What is the InChIKey of 2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is VNYMKPMXOYCTFQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19ClF4N2O/c1-9(2)23-6-5-14(13(18)8-23)22-15(24)11-4-3-10(7-12(11)17)16(19,20)21/h3-4,7,9,13-14H,5-6,8H2,1-2H3,(H,22,24)/t13-,14+/m1/s1.
What are the key properties of 2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide?
2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 366.79 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 155512900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).