4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine

C42H60F3N3O4 — CID 177032991

IUPAC4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine
SMILESCCCc1cccc2c(-c3c(CCN4CCCC(C)C4)cccc3OC)cccc12.CCNC(=O)C1(C(C)(F)F)CCN(CC(C)F)CC1.O=CO
InChIInChI=1S/C28H35NO.C13H23F3N2O.CH2O2/c1-4-9-22-11-5-14-25-24(22)13-7-15-26(25)28-23(12-6-16-27(28)30-3)17-19-29-18-8-10-21(2)20-29;1-4-17-11(19)13(12(3,15)16)5-7-18(8-6-13)9-10(2)14;2-1-3/h5-7,11-16,21H,4,8-10,17-20H2,1-3H3;10H,4-9H2,1-3H3,(H,17,19);1H,(H,2,3)
InChIKeyWCFSGNFFFPNEGS-UHFFFAOYSA-N
MW727.95 g/mol
LogP8.66
Rot. Bonds12

About 4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine

4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine (PubChem CID 177032991) has the molecular formula C42H60F3N3O4 and a molecular weight of 727.95 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine
PubChem CID177032991
Molecular FormulaC42H60F3N3O4
Molecular Weight727.95 g/mol
Exact Mass727.45
IUPAC Name4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine
SMILESCCCc1cccc2c(-c3c(CCN4CCCC(C)C4)cccc3OC)cccc12.CCNC(=O)C1(C(C)(F)F)CCN(CC(C)F)CC1.O=CO
InChIInChI=1S/C28H35NO.C13H23F3N2O.CH2O2/c1-4-9-22-11-5-14-25-24(22)13-7-15-26(25)28-23(12-6-16-27(28)30-3)17-19-29-18-8-10-21(2)20-29;1-4-17-11(19)13(12(3,15)16)5-7-18(8-6-13)9-10(2)14;2-1-3/h5-7,11-16,21H,4,8-10,17-20H2,1-3H3;10H,4-9H2,1-3H3,(H,17,19);1H,(H,2,3)
InChIKeyWCFSGNFFFPNEGS-UHFFFAOYSA-N
XLogP8.66
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.95
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-(trifluoromethyl)piperidine
CID 177032913
4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide
CID 177032513
acetylene;1-[4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)piperidin-4-yl]-N-ethylethenamine;(Z)-1-[3,5-dimethoxy-4-(5-propylnaphthalen-1-yl)phenyl]-N-ethyl-N-methylbut-2-en-2-amine;ethane;formic acid
CID 177032276
4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032653
5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid
CID 177032872
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170587970
N-[(2-methoxyphenyl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8903458
1-[2-[3,5-dimethoxy-4-(5-propylnaphthalen-1-yl)phenyl]ethyl]-4-(fluoromethyl)-4-methylpiperidine
CID 177032141
(2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177291864
(2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170406568
(2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032832
(2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170588082

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine?
The IUPAC name of 4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine (CID 177032991) is 4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine.
What is the SMILES notation for 4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine?
The canonical SMILES for 4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine is CCCc1cccc2c(-c3c(CCN4CCCC(C)C4)cccc3OC)cccc12.CCNC(=O)C1(C(C)(F)F)CCN(CC(C)F)CC1.O=CO.
What is the InChIKey of 4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine?
The InChIKey is WCFSGNFFFPNEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO.C13H23F3N2O.CH2O2/c1-4-9-22-11-5-14-25-24(22)13-7-15-26(25)28-23(12-6-16-27(28)30-3)17-19-29-18-8-10-21(2)20-29;1-4-17-11(19)13(12(3,15)16)5-7-18(8-6-13)9-10(2)14;2-1-3/h5-7,11-16,21H,4,8-10,17-20H2,1-3H3;10H,4-9H2,1-3H3,(H,17,19);1H,(H,2,3).
What are the key properties of 4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine?
4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine has a molecular weight of 727.95 g/mol, XLogP of 8.66, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine is sourced from PubChem (CID 177032991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).