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

C27H35F3N4O — CID 129105333

IUPAC(2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESCC(c1ccccc1)N1CCC(CCNC(=O)N2CCN(c3cc(F)c(F)c(F)c3)C[C@H]2C)CC1
InChIInChI=1S/C27H35F3N4O/c1-19-18-33(23-16-24(28)26(30)25(29)17-23)14-15-34(19)27(35)31-11-8-21-9-12-32(13-10-21)20(2)22-6-4-3-5-7-22/h3-7,16-17,19-21H,8-15,18H2,1-2H3,(H,31,35)/t19-,20?/m1/s1
InChIKeyDGQLOTHNCMLXDT-FIWHBWSRSA-N
MW488.60 g/mol
LogP5.19
Rot. Bonds6

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

(2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 129105333) has the molecular formula C27H35F3N4O and a molecular weight of 488.60 g/mol. Its IUPAC name is (2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID129105333
Molecular FormulaC27H35F3N4O
Molecular Weight488.60 g/mol
Exact Mass488.28
IUPAC Name(2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESCC(c1ccccc1)N1CCC(CCNC(=O)N2CCN(c3cc(F)c(F)c(F)c3)C[C@H]2C)CC1
InChIInChI=1S/C27H35F3N4O/c1-19-18-33(23-16-24(28)26(30)25(29)17-23)14-15-34(19)27(35)31-11-8-21-9-12-32(13-10-21)20(2)22-6-4-3-5-7-22/h3-7,16-17,19-21H,8-15,18H2,1-2H3,(H,31,35)/t19-,20?/m1/s1
InChIKeyDGQLOTHNCMLXDT-FIWHBWSRSA-N
XLogP5.19
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.19
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)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 129105333) is (2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is CC(c1ccccc1)N1CCC(CCNC(=O)N2CCN(c3cc(F)c(F)c(F)c3)C[C@H]2C)CC1.
What is the InChIKey of (2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is DGQLOTHNCMLXDT-FIWHBWSRSA-N. The full InChI is InChI=1S/C27H35F3N4O/c1-19-18-33(23-16-24(28)26(30)25(29)17-23)14-15-34(19)27(35)31-11-8-21-9-12-32(13-10-21)20(2)22-6-4-3-5-7-22/h3-7,16-17,19-21H,8-15,18H2,1-2H3,(H,31,35)/t19-,20?/m1/s1.
What are the key properties of (2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
(2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 488.60 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[2-[1-(1-phenylethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 129105333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).