N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide

C25H30F4N4O2 — CID 31383033

IUPACN-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H30F4N4O2/c26-22-7-3-20(4-8-22)23(32-13-15-35-16-14-32)17-30-24(34)33-11-9-31(10-12-33)18-19-1-5-21(6-2-19)25(27,28)29/h1-8,23H,9-18H2,(H,30,34)/t23-/m1/s1
InChIKeyCSIGVUPVOLPVDJ-HSZRJFAPSA-N
MW494.53 g/mol
LogP3.75
Rot. Bonds6

About N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide

N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 31383033) has the molecular formula C25H30F4N4O2 and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID31383033
Molecular FormulaC25H30F4N4O2
Molecular Weight494.53 g/mol
Exact Mass494.23
IUPAC NameN-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H30F4N4O2/c26-22-7-3-20(4-8-22)23(32-13-15-35-16-14-32)17-30-24(34)33-11-9-31(10-12-33)18-19-1-5-21(6-2-19)25(27,28)29/h1-8,23H,9-18H2,(H,30,34)/t23-/m1/s1
InChIKeyCSIGVUPVOLPVDJ-HSZRJFAPSA-N
XLogP3.75
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 30834749
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8504243
N-[(2R)-2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide
CID 94799529
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 112503799
2-methyl-3-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119872548
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 60592531
2,2-dichloro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 3673625
N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethyl)benzamide
CID 51641243
(2R)-2-methylsulfanyl-N-[(2R)-2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 52511635
(2R)-2-methylsulfanyl-N-[(2S)-2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 52511637
4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride
CID 119872533
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 47040388

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide (CID 31383033) is N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide is O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is CSIGVUPVOLPVDJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H30F4N4O2/c26-22-7-3-20(4-8-22)23(32-13-15-35-16-14-32)17-30-24(34)33-11-9-31(10-12-33)18-19-1-5-21(6-2-19)25(27,28)29/h1-8,23H,9-18H2,(H,30,34)/t23-/m1/s1.
What are the key properties of N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 31383033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).