N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide

C30H34F6N2O3 — CID 89278223

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CC2CCOCC2)CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C30H34F6N2O3/c31-29(32,33)24-14-22(15-25(16-24)30(34,35)36)18-37-27(39)28(17-20-3-10-40-11-4-20)6-8-38(9-7-28)19-21-1-2-26-23(13-21)5-12-41-26/h1-2,13-16,20H,3-12,17-19H2,(H,37,39)
InChIKeyPURMDJHAMQXCFU-UHFFFAOYSA-N
MW584.60 g/mol
LogP6.37
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide (PubChem CID 89278223) has the molecular formula C30H34F6N2O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide
PubChem CID89278223
Molecular FormulaC30H34F6N2O3
Molecular Weight584.60 g/mol
Exact Mass584.25
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CC2CCOCC2)CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C30H34F6N2O3/c31-29(32,33)24-14-22(15-25(16-24)30(34,35)36)18-37-27(39)28(17-20-3-10-40-11-4-20)6-8-38(9-7-28)19-21-1-2-26-23(13-21)5-12-41-26/h1-2,13-16,20H,3-12,17-19H2,(H,37,39)
InChIKeyPURMDJHAMQXCFU-UHFFFAOYSA-N
XLogP6.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide
CID 24954412
5-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(cyclopropylmethyl)piperidin-1-yl]methyl]-2-hydroxybenzoic acid
CID 24953712
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 24956565
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide
CID 87469087
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[2-hydroxy-2-(2-oxo-1,3-dihydroindol-6-yl)ethyl]piperidine-4-carboxamide
CID 89174337
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(3S)-oxolan-3-yl]acetamide
CID 126451194
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[[5-(fluoromethyl)-2-oxo-1H-quinolin-7-yl]methyl]pyrrolidine-3-carboxamide
CID 90807539
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide
CID 24769647
4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide
CID 70828401
4-methyl-1-(oxan-4-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 59447830
1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide
CID 10053078
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185352

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide (CID 89278223) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CC2CCOCC2)CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide?
The InChIKey is PURMDJHAMQXCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N2O3/c31-29(32,33)24-14-22(15-25(16-24)30(34,35)36)18-37-27(39)28(17-20-3-10-40-11-4-20)6-8-38(9-7-28)19-21-1-2-26-23(13-21)5-12-41-26/h1-2,13-16,20H,3-12,17-19H2,(H,37,39).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 89278223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).