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

C27H32F6N4O2 — CID 159168877

IUPAC(2R)-2-methyl-N-[2-[1-[[4-(trifluoromethoxy)phenyl]methyl]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(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F6N4O2/c1-18-16-36(21-14-23(28)25(30)24(29)15-21)12-13-37(18)26(38)34-9-6-19-7-10-35(11-8-19)17-20-2-4-22(5-3-20)39-27(31,32)33/h2-5,14-15,18-19H,6-13,16-17H2,1H3,(H,34,38)/t18-/m1/s1
InChIKeyKLKVCNAZNOXOER-GOSISDBHSA-N
MW558.57 g/mol
LogP5.52
Rot. Bonds7

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

(2R)-2-methyl-N-[2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 159168877) has the molecular formula C27H32F6N4O2 and a molecular weight of 558.57 g/mol. Its IUPAC name is (2R)-2-methyl-N-[2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID159168877
Molecular FormulaC27H32F6N4O2
Molecular Weight558.57 g/mol
Exact Mass558.24
IUPAC Name(2R)-2-methyl-N-[2-[1-[[4-(trifluoromethoxy)phenyl]methyl]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(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F6N4O2/c1-18-16-36(21-14-23(28)25(30)24(29)15-21)12-13-37(18)26(38)34-9-6-19-7-10-35(11-8-19)17-20-2-4-22(5-3-20)39-27(31,32)33/h2-5,14-15,18-19H,6-13,16-17H2,1H3,(H,34,38)/t18-/m1/s1
InChIKeyKLKVCNAZNOXOER-GOSISDBHSA-N
XLogP5.52
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 55.52
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-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-2-methyl-N-[2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 159168877) is (2R)-2-methyl-N-[2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-N-[2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-N-[2-[1-[[4-(trifluoromethoxy)phenyl]methyl]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(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (2R)-2-methyl-N-[2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is KLKVCNAZNOXOER-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32F6N4O2/c1-18-16-36(21-14-23(28)25(30)24(29)15-21)12-13-37(18)26(38)34-9-6-19-7-10-35(11-8-19)17-20-2-4-22(5-3-20)39-27(31,32)33/h2-5,14-15,18-19H,6-13,16-17H2,1H3,(H,34,38)/t18-/m1/s1.
What are the key properties of (2R)-2-methyl-N-[2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
(2R)-2-methyl-N-[2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 558.57 g/mol, XLogP of 5.52, 7 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-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 159168877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).