4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile

C33H42F3N4O5P — CID 155066471

IUPAC4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile
SMILESCCCC1C(C(=O)N2CCC(C#N)(c3ccccc3OCCCP(OC)OC)CC2)CCCN1C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C33H42F3N4O5P/c1-4-9-28-24(10-7-17-40(28)31(42)25-22-38-16-13-26(25)33(34,35)36)30(41)39-18-14-32(23-37,15-19-39)27-11-5-6-12-29(27)45-20-8-21-46(43-2)44-3/h5-6,11-13,16,22,24,28H,4,7-10,14-15,17-21H2,1-3H3
InChIKeyATWKVTSMYFXHPQ-UHFFFAOYSA-N
MW662.69 g/mol
LogP6.58
Rot. Bonds12

About 4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile

4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile (PubChem CID 155066471) has the molecular formula C33H42F3N4O5P and a molecular weight of 662.69 g/mol. Its IUPAC name is 4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile
PubChem CID155066471
Molecular FormulaC33H42F3N4O5P
Molecular Weight662.69 g/mol
Exact Mass662.28
IUPAC Name4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile
SMILESCCCC1C(C(=O)N2CCC(C#N)(c3ccccc3OCCCP(OC)OC)CC2)CCCN1C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C33H42F3N4O5P/c1-4-9-28-24(10-7-17-40(28)31(42)25-22-38-16-13-26(25)33(34,35)36)30(41)39-18-14-32(23-37,15-19-39)27-11-5-6-12-29(27)45-20-8-21-46(43-2)44-3/h5-6,11-13,16,22,24,28H,4,7-10,14-15,17-21H2,1-3H3
InChIKeyATWKVTSMYFXHPQ-UHFFFAOYSA-N
XLogP6.58
TPSA104.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[4-cyano-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid
CID 123836919
1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid
CID 155066360
6-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]hexanoic acid
CID 52914020
[3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone
CID 143604067
N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide
CID 155066316
4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid
CID 52912984
4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile
CID 88854438
2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol
CID 143604131
[3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 123853807
ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol
CID 143604039
5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
CID 52914335
5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid
CID 87273552

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile (CID 155066471) is 4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile is CCCC1C(C(=O)N2CCC(C#N)(c3ccccc3OCCCP(OC)OC)CC2)CCCN1C(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of 4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile?
The InChIKey is ATWKVTSMYFXHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N4O5P/c1-4-9-28-24(10-7-17-40(28)31(42)25-22-38-16-13-26(25)33(34,35)36)30(41)39-18-14-32(23-37,15-19-39)27-11-5-6-12-29(27)45-20-8-21-46(43-2)44-3/h5-6,11-13,16,22,24,28H,4,7-10,14-15,17-21H2,1-3H3.
What are the key properties of 4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile?
4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile has a molecular weight of 662.69 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 155066471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).