(2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide

C27H33ClF3N3O5 — CID 162611326

IUPAC(2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide
SMILESCC(C)(C)OC(O)NCCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C27H33ClF3N3O5/c1-26(2,3)39-25(37)32-14-13-23(35)34-15-7-6-9-21(34)24(36)33-17-11-12-18(20(28)16-17)19-8-4-5-10-22(19)38-27(29,30)31/h4-5,8,10-12,16,21,25,32,37H,6-7,9,13-15H2,1-3H3,(H,33,36)/t21-,25?/m1/s1
InChIKeyDORGZNAIYWKWIJ-JGKWMGOWSA-N
MW572.02 g/mol
LogP5.30
Rot. Bonds9

About (2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide

(2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide (PubChem CID 162611326) has the molecular formula C27H33ClF3N3O5 and a molecular weight of 572.02 g/mol. Its IUPAC name is (2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide
PubChem CID162611326
Molecular FormulaC27H33ClF3N3O5
Molecular Weight572.02 g/mol
Exact Mass571.21
IUPAC Name(2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide
SMILESCC(C)(C)OC(O)NCCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C27H33ClF3N3O5/c1-26(2,3)39-25(37)32-14-13-23(35)34-15-7-6-9-21(34)24(36)33-17-11-12-18(20(28)16-17)19-8-4-5-10-22(19)38-27(29,30)31/h4-5,8,10-12,16,21,25,32,37H,6-7,9,13-15H2,1-3H3,(H,33,36)/t21-,25?/m1/s1
InChIKeyDORGZNAIYWKWIJ-JGKWMGOWSA-N
XLogP5.30
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.02
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide (CID 162611326) is (2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide is CC(C)(C)OC(O)NCCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1.
What is the InChIKey of (2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide?
The InChIKey is DORGZNAIYWKWIJ-JGKWMGOWSA-N. The full InChI is InChI=1S/C27H33ClF3N3O5/c1-26(2,3)39-25(37)32-14-13-23(35)34-15-7-6-9-21(34)24(36)33-17-11-12-18(20(28)16-17)19-8-4-5-10-22(19)38-27(29,30)31/h4-5,8,10-12,16,21,25,32,37H,6-7,9,13-15H2,1-3H3,(H,33,36)/t21-,25?/m1/s1.
What are the key properties of (2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide?
(2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide has a molecular weight of 572.02 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 162611326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).