(3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C24H28F3N3O2 — CID 11912477

IUPAC(3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCc1ccccc1
InChIInChI=1S/C24H28F3N3O2/c1-2-18-16-30(23(32)29-21-10-6-9-20(14-21)24(25,26)27)12-11-19(18)13-22(31)28-15-17-7-4-3-5-8-17/h3-10,14,18-19H,2,11-13,15-16H2,1H3,(H,28,31)(H,29,32)/t18-,19-/m0/s1
InChIKeyHCPYXXUADPWWLI-OALUTQOASA-N
MW447.50 g/mol
LogP5.29
Rot. Bonds6

About (3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

(3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 11912477) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID11912477
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name(3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCc1ccccc1
InChIInChI=1S/C24H28F3N3O2/c1-2-18-16-30(23(32)29-21-10-6-9-20(14-21)24(25,26)27)12-11-19(18)13-22(31)28-15-17-7-4-3-5-8-17/h3-10,14,18-19H,2,11-13,15-16H2,1H3,(H,28,31)(H,29,32)/t18-,19-/m0/s1
InChIKeyHCPYXXUADPWWLI-OALUTQOASA-N
XLogP5.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-fluorophenyl)urea
CID 24768228
1-(1-Propionylpiperidin-4-yl)-3-m-tolylurea
CID 49782798
1-(1-Propionylpiperidin-4-yl)-3-p-tolylurea
CID 49782799
1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
CID 24899522
1-(1-Cyclopropanecarbonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 45889074
1-(4-Perfluoroisopropylphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49780161
1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49783427
1-(1-(3,3,3-Trifluoropropionyl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971637
1-(1-(2-Methylbutyryl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971639
1-[4-(Trifluoromethyl)phenyl]-3-[1-[(S)-2-methylbutyryl]-4-piperidinyl]urea
CID 71680510
US10377744, Syn34
CID 118395981

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of (3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 11912477) is (3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCc1ccccc1.
What is the InChIKey of (3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is HCPYXXUADPWWLI-OALUTQOASA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-2-18-16-30(23(32)29-21-10-6-9-20(14-21)24(25,26)27)12-11-19(18)13-22(31)28-15-17-7-4-3-5-8-17/h3-10,14,18-19H,2,11-13,15-16H2,1H3,(H,28,31)(H,29,32)/t18-,19-/m0/s1.
What are the key properties of (3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
(3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 11912477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).