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

C25H32F3N5O — CID 129105443

IUPAC(2R)-2-methyl-N-[2-[1-(pyridin-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(Cc2ccccn2)CC1
InChIInChI=1S/C25H32F3N5O/c1-18-16-32(21-14-22(26)24(28)23(27)15-21)12-13-33(18)25(34)30-9-5-19-6-10-31(11-7-19)17-20-4-2-3-8-29-20/h2-4,8,14-15,18-19H,5-7,9-13,16-17H2,1H3,(H,30,34)/t18-/m1/s1
InChIKeyDFZJHVMFWUMLEA-GOSISDBHSA-N
MW475.56 g/mol
LogP4.02
Rot. Bonds6

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

(2R)-2-methyl-N-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 129105443) has the molecular formula C25H32F3N5O and a molecular weight of 475.56 g/mol. Its IUPAC name is (2R)-2-methyl-N-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID129105443
Molecular FormulaC25H32F3N5O
Molecular Weight475.56 g/mol
Exact Mass475.26
IUPAC Name(2R)-2-methyl-N-[2-[1-(pyridin-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(Cc2ccccn2)CC1
InChIInChI=1S/C25H32F3N5O/c1-18-16-32(21-14-22(26)24(28)23(27)15-21)12-13-33(18)25(34)30-9-5-19-6-10-31(11-7-19)17-20-4-2-3-8-29-20/h2-4,8,14-15,18-19H,5-7,9-13,16-17H2,1H3,(H,30,34)/t18-/m1/s1
InChIKeyDFZJHVMFWUMLEA-GOSISDBHSA-N
XLogP4.02
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-2-methyl-N-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 129105443) is (2R)-2-methyl-N-[2-[1-(pyridin-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-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-N-[2-[1-(pyridin-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(Cc2ccccn2)CC1.
What is the InChIKey of (2R)-2-methyl-N-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is DFZJHVMFWUMLEA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32F3N5O/c1-18-16-32(21-14-22(26)24(28)23(27)15-21)12-13-33(18)25(34)30-9-5-19-6-10-31(11-7-19)17-20-4-2-3-8-29-20/h2-4,8,14-15,18-19H,5-7,9-13,16-17H2,1H3,(H,30,34)/t18-/m1/s1.
What are the key properties of (2R)-2-methyl-N-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
(2R)-2-methyl-N-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 4.02, 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-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 129105443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).