(2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

C24H31F3N4OS — CID 129105403

IUPAC(2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C24H31F3N4OS/c1-17-15-30(19-13-21(25)23(27)22(26)14-19)10-11-31(17)24(32)28-7-4-18-5-8-29(9-6-18)16-20-3-2-12-33-20/h2-3,12-14,17-18H,4-11,15-16H2,1H3,(H,28,32)/t17-/m1/s1
InChIKeyVJPSKBYMCHVXKK-QGZVFWFLSA-N
MW480.60 g/mol
LogP4.69
Rot. Bonds6

About (2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

(2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 129105403) has the molecular formula C24H31F3N4OS and a molecular weight of 480.60 g/mol. Its IUPAC name is (2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID129105403
Molecular FormulaC24H31F3N4OS
Molecular Weight480.60 g/mol
Exact Mass480.22
IUPAC Name(2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C24H31F3N4OS/c1-17-15-30(19-13-21(25)23(27)22(26)14-19)10-11-31(17)24(32)28-7-4-18-5-8-29(9-6-18)16-20-3-2-12-33-20/h2-3,12-14,17-18H,4-11,15-16H2,1H3,(H,28,32)/t17-/m1/s1
InChIKeyVJPSKBYMCHVXKK-QGZVFWFLSA-N
XLogP4.69
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105411
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-(2,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105353
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 140942758
2-[(3R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3-methylpiperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 160537419
(2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 162370387
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide
CID 162370233
3-N-methyl-1-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1,3-dicarboxamide
CID 136525975
N'-(3,4-difluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887376
4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 119865435
4-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pentanamide
CID 49056824
N-[[3-[3-fluoro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10296473
(2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
CID 162370276

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 129105403) is (2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is C[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of (2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is VJPSKBYMCHVXKK-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31F3N4OS/c1-17-15-30(19-13-21(25)23(27)22(26)14-19)10-11-31(17)24(32)28-7-4-18-5-8-29(9-6-18)16-20-3-2-12-33-20/h2-3,12-14,17-18H,4-11,15-16H2,1H3,(H,28,32)/t17-/m1/s1.
What are the key properties of (2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
(2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 480.60 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 129105403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).