N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide

C28H29ClF4N4O — CID 16740023

IUPACN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide
SMILESCN(C)C1CCN(C(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C28H29ClF4N4O/c1-36(2)24-10-12-37(13-11-24)26(38)35-27(17-19-6-4-3-5-7-19,25-9-8-22(29)18-34-25)20-14-21(28(31,32)33)16-23(30)15-20/h3-9,14-16,18,24H,10-13,17H2,1-2H3,(H,35,38)/t27-/m1/s1
InChIKeyJNXXTRJQELBMBU-HHHXNRCGSA-N
MW549.01 g/mol
LogP6.11
Rot. Bonds6

About N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide (PubChem CID 16740023) has the molecular formula C28H29ClF4N4O and a molecular weight of 549.01 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide
PubChem CID16740023
Molecular FormulaC28H29ClF4N4O
Molecular Weight549.01 g/mol
Exact Mass548.20
IUPAC NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide
SMILESCN(C)C1CCN(C(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C28H29ClF4N4O/c1-36(2)24-10-12-37(13-11-24)26(38)35-27(17-19-6-4-3-5-7-19,25-9-8-22(29)18-34-25)20-14-21(28(31,32)33)16-23(30)15-20/h3-9,14-16,18,24H,10-13,17H2,1-2H3,(H,35,38)/t27-/m1/s1
InChIKeyJNXXTRJQELBMBU-HHHXNRCGSA-N
XLogP6.11
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.01
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide?
The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide (CID 16740023) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide is CN(C)C1CCN(C(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)CC1.
What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide?
The InChIKey is JNXXTRJQELBMBU-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29ClF4N4O/c1-36(2)24-10-12-37(13-11-24)26(38)35-27(17-19-6-4-3-5-7-19,25-9-8-22(29)18-34-25)20-14-21(28(31,32)33)16-23(30)15-20/h3-9,14-16,18,24H,10-13,17H2,1-2H3,(H,35,38)/t27-/m1/s1.
What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide?
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide has a molecular weight of 549.01 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide is sourced from PubChem (CID 16740023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).