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

C27H35F3N4O2 — CID 129105415

IUPAC(2R)-N-[2-[1-benzyl-4-(hydroxymethyl)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)NCCC1(CO)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H35F3N4O2/c1-20-17-33(22-15-23(28)25(30)24(29)16-22)13-14-34(20)26(36)31-10-7-27(19-35)8-11-32(12-9-27)18-21-5-3-2-4-6-21/h2-6,15-16,20,35H,7-14,17-19H2,1H3,(H,31,36)/t20-/m1/s1
InChIKeyFCUGMAUESCYUTQ-HXUWFJFHSA-N
MW504.60 g/mol
LogP3.99
Rot. Bonds7

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

(2R)-N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 129105415) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is (2R)-N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID129105415
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name(2R)-N-[2-[1-benzyl-4-(hydroxymethyl)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)NCCC1(CO)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H35F3N4O2/c1-20-17-33(22-15-23(28)25(30)24(29)16-22)13-14-34(20)26(36)31-10-7-27(19-35)8-11-32(12-9-27)18-21-5-3-2-4-6-21/h2-6,15-16,20,35H,7-14,17-19H2,1H3,(H,31,36)/t20-/m1/s1
InChIKeyFCUGMAUESCYUTQ-HXUWFJFHSA-N
XLogP3.99
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 129105415) is (2R)-N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-[1-benzyl-4-(hydroxymethyl)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)NCCC1(CO)CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is FCUGMAUESCYUTQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-20-17-33(22-15-23(28)25(30)24(29)16-22)13-14-34(20)26(36)31-10-7-27(19-35)8-11-32(12-9-27)18-21-5-3-2-4-6-21/h2-6,15-16,20,35H,7-14,17-19H2,1H3,(H,31,36)/t20-/m1/s1.
What are the key properties of (2R)-N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
(2R)-N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 129105415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).