1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea

C21H21F6N3O — CID 6734764

IUPAC1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H21F6N3O/c22-20(23,24)16-8-15(9-17(10-16)21(25,26)27)11-28-19(31)29-18-6-7-30(13-18)12-14-4-2-1-3-5-14/h1-5,8-10,18H,6-7,11-13H2,(H2,28,29,31)
InChIKeyUBTMHCRCMTVMIQ-UHFFFAOYSA-N
MW445.41 g/mol
LogP4.80
Rot. Bonds5

About 1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea

1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea (PubChem CID 6734764) has the molecular formula C21H21F6N3O and a molecular weight of 445.41 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea
PubChem CID6734764
Molecular FormulaC21H21F6N3O
Molecular Weight445.41 g/mol
Exact Mass445.16
IUPAC Name1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H21F6N3O/c22-20(23,24)16-8-15(9-17(10-16)21(25,26)27)11-28-19(31)29-18-6-7-30(13-18)12-14-4-2-1-3-5-14/h1-5,8-10,18H,6-7,11-13H2,(H2,28,29,31)
InChIKeyUBTMHCRCMTVMIQ-UHFFFAOYSA-N
XLogP4.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Vestipitant
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(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
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(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
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(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)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002995
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
CID 53320128
[6-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 46224928

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea (CID 6734764) is 1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is UBTMHCRCMTVMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O/c22-20(23,24)16-8-15(9-17(10-16)21(25,26)27)11-28-19(31)29-18-6-7-30(13-18)12-14-4-2-1-3-5-14/h1-5,8-10,18H,6-7,11-13H2,(H2,28,29,31).
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea?
1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 445.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 6734764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).