1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea

C28H23F6N2OP — CID 118687785

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=C(P(c2ccccc2)c2ccccc2)CC=C1
InChIInChI=1S/C28H23F6N2OP/c1-18(35-26(37)36-21-16-19(27(29,30)31)15-20(17-21)28(32,33)34)24-13-8-14-25(24)38(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-13,15-18H,14H2,1H3,(H2,35,36,37)/t18-/m0/s1
InChIKeyMNRZTAQEVHORGV-SFHVURJKSA-N
MW548.47 g/mol
LogP7.58
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea (PubChem CID 118687785) has the molecular formula C28H23F6N2OP and a molecular weight of 548.47 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea
PubChem CID118687785
Molecular FormulaC28H23F6N2OP
Molecular Weight548.47 g/mol
Exact Mass548.15
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=C(P(c2ccccc2)c2ccccc2)CC=C1
InChIInChI=1S/C28H23F6N2OP/c1-18(35-26(37)36-21-16-19(27(29,30)31)15-20(17-21)28(32,33)34)24-13-8-14-25(24)38(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-13,15-18H,14H2,1H3,(H2,35,36,37)/t18-/m0/s1
InChIKeyMNRZTAQEVHORGV-SFHVURJKSA-N
XLogP7.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.47
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea
CID 118687811
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42702037
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
CID 108888360
[2-[(1S)-1-methoxyethyl]cyclopenta-1,3-dien-1-yl]-diphenylphosphane
CID 70880363
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 4240411
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea
CID 102522110
2-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyridine-2,6-dicarboxamide
CID 122364413
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea (CID 118687785) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea is C[C@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=C(P(c2ccccc2)c2ccccc2)CC=C1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea?
The InChIKey is MNRZTAQEVHORGV-SFHVURJKSA-N. The full InChI is InChI=1S/C28H23F6N2OP/c1-18(35-26(37)36-21-16-19(27(29,30)31)15-20(17-21)28(32,33)34)24-13-8-14-25(24)38(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-13,15-18H,14H2,1H3,(H2,35,36,37)/t18-/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea has a molecular weight of 548.47 g/mol, XLogP of 7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]urea is sourced from PubChem (CID 118687785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).