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

C26H32F4N4O — CID 129105270

IUPAC(2R)-N-[2-[1-[(2-fluorophenyl)methyl]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(Cc2ccccc2F)CC1
InChIInChI=1S/C26H32F4N4O/c1-18-16-33(21-14-23(28)25(30)24(29)15-21)12-13-34(18)26(35)31-9-6-19-7-10-32(11-8-19)17-20-4-2-3-5-22(20)27/h2-5,14-15,18-19H,6-13,16-17H2,1H3,(H,31,35)/t18-/m1/s1
InChIKeyXDGNSAJSTPLOCO-GOSISDBHSA-N
MW492.56 g/mol
LogP4.77
Rot. Bonds6

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

(2R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 129105270) has the molecular formula C26H32F4N4O and a molecular weight of 492.56 g/mol. Its IUPAC name is (2R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID129105270
Molecular FormulaC26H32F4N4O
Molecular Weight492.56 g/mol
Exact Mass492.25
IUPAC Name(2R)-N-[2-[1-[(2-fluorophenyl)methyl]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(Cc2ccccc2F)CC1
InChIInChI=1S/C26H32F4N4O/c1-18-16-33(21-14-23(28)25(30)24(29)15-21)12-13-34(18)26(35)31-9-6-19-7-10-32(11-8-19)17-20-4-2-3-5-22(20)27/h2-5,14-15,18-19H,6-13,16-17H2,1H3,(H,31,35)/t18-/m1/s1
InChIKeyXDGNSAJSTPLOCO-GOSISDBHSA-N
XLogP4.77
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.77
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-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 129105270) is (2R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-[1-[(2-fluorophenyl)methyl]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(Cc2ccccc2F)CC1.
What is the InChIKey of (2R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is XDGNSAJSTPLOCO-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32F4N4O/c1-18-16-33(21-14-23(28)25(30)24(29)15-21)12-13-34(18)26(35)31-9-6-19-7-10-32(11-8-19)17-20-4-2-3-5-22(20)27/h2-5,14-15,18-19H,6-13,16-17H2,1H3,(H,31,35)/t18-/m1/s1.
What are the key properties of (2R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
(2R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 4.77, 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-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 129105270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).