[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone

C24H25F7N4O — CID 46224962

IUPAC[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCNC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F7N4O/c1-14-9-18(25)3-4-19(14)20-13-32-6-8-34(20)22(36)35-7-2-5-33-21(35)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h3-4,9-12,20-21,32-33H,2,5-8,13H2,1H3/t20-,21?/m1/s1
InChIKeyNUPNDTJATGHILB-VQCQRNETSA-N
MW518.48 g/mol
LogP5.23
Rot. Bonds2

About [2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone

[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 46224962) has the molecular formula C24H25F7N4O and a molecular weight of 518.48 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
PubChem CID46224962
Molecular FormulaC24H25F7N4O
Molecular Weight518.48 g/mol
Exact Mass518.19
IUPAC Name[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCNC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F7N4O/c1-14-9-18(25)3-4-19(14)20-13-32-6-8-34(20)22(36)35-7-2-5-33-21(35)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h3-4,9-12,20-21,32-33H,2,5-8,13H2,1H3/t20-,21?/m1/s1
InChIKeyNUPNDTJATGHILB-VQCQRNETSA-N
XLogP5.23
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Casopitant
CID 9917021
Vestipitant
CID 9832383
Vestipitant Mesylate
CID 24969622
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10152974
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353
acetic acid;(2S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138691
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 51002992
(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002993

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone (CID 46224962) is [2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone is Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCNC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is NUPNDTJATGHILB-VQCQRNETSA-N. The full InChI is InChI=1S/C24H25F7N4O/c1-14-9-18(25)3-4-19(14)20-13-32-6-8-34(20)22(36)35-7-2-5-33-21(35)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h3-4,9-12,20-21,32-33H,2,5-8,13H2,1H3/t20-,21?/m1/s1.
What are the key properties of [2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone?
[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 518.48 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46224962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).