(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide

C28H27F7N2OS — CID 11844209

IUPAC(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(c2ccsc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H27F7N2OS/c29-24-3-1-20(2-4-24)25(7-11-37-9-5-19(6-10-37)21-8-12-39-17-21)26(38)36-16-18-13-22(27(30,31)32)15-23(14-18)28(33,34)35/h1-4,8,12-15,17,19,25H,5-7,9-11,16H2,(H,36,38)/t25-/m0/s1
InChIKeyYVYCNZXAEFCTJA-VWLOTQADSA-N
MW572.59 g/mol
LogP7.59
Rot. Bonds8

About (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide

(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide (PubChem CID 11844209) has the molecular formula C28H27F7N2OS and a molecular weight of 572.59 g/mol. Its IUPAC name is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide
PubChem CID11844209
Molecular FormulaC28H27F7N2OS
Molecular Weight572.59 g/mol
Exact Mass572.17
IUPAC Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(c2ccsc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H27F7N2OS/c29-24-3-1-20(2-4-24)25(7-11-37-9-5-19(6-10-37)21-8-12-39-17-21)26(38)36-16-18-13-22(27(30,31)32)15-23(14-18)28(33,34)35/h1-4,8,12-15,17,19,25H,5-7,9-11,16H2,(H,36,38)/t25-/m0/s1
InChIKeyYVYCNZXAEFCTJA-VWLOTQADSA-N
XLogP7.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide?
The IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide (CID 11844209) is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide.
What is the SMILES notation for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide?
The canonical SMILES for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(c2ccsc2)CC1)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide?
The InChIKey is YVYCNZXAEFCTJA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27F7N2OS/c29-24-3-1-20(2-4-24)25(7-11-37-9-5-19(6-10-37)21-8-12-39-17-21)26(38)36-16-18-13-22(27(30,31)32)15-23(14-18)28(33,34)35/h1-4,8,12-15,17,19,25H,5-7,9-11,16H2,(H,36,38)/t25-/m0/s1.
What are the key properties of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide?
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide has a molecular weight of 572.59 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-thiophen-3-ylpiperidin-1-yl)butanamide is sourced from PubChem (CID 11844209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).