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

C26H39F3N4O — CID 129105395

IUPAC(2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCC1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C26H39F3N4O/c1-19-17-32(22-15-23(27)25(29)24(28)16-22)13-14-33(19)26(34)30-10-7-20-8-11-31(12-9-20)18-21-5-3-2-4-6-21/h15-16,19-21H,2-14,17-18H2,1H3,(H,30,34)/t19-/m1/s1
InChIKeyMRDCLQLLRIUGOB-LJQANCHMSA-N
MW480.62 g/mol
LogP5.01
Rot. Bonds6

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

(2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 129105395) has the molecular formula C26H39F3N4O and a molecular weight of 480.62 g/mol. Its IUPAC name is (2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID129105395
Molecular FormulaC26H39F3N4O
Molecular Weight480.62 g/mol
Exact Mass480.31
IUPAC Name(2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCC1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C26H39F3N4O/c1-19-17-32(22-15-23(27)25(29)24(28)16-22)13-14-33(19)26(34)30-10-7-20-8-11-31(12-9-20)18-21-5-3-2-4-6-21/h15-16,19-21H,2-14,17-18H2,1H3,(H,30,34)/t19-/m1/s1
InChIKeyMRDCLQLLRIUGOB-LJQANCHMSA-N
XLogP5.01
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 129105395) is (2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is C[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCC1CCN(CC2CCCCC2)CC1.
What is the InChIKey of (2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is MRDCLQLLRIUGOB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H39F3N4O/c1-19-17-32(22-15-23(27)25(29)24(28)16-22)13-14-33(19)26(34)30-10-7-20-8-11-31(12-9-20)18-21-5-3-2-4-6-21/h15-16,19-21H,2-14,17-18H2,1H3,(H,30,34)/t19-/m1/s1.
What are the key properties of (2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
(2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 480.62 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 129105395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).