1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea

C27H25ClN2O4 — CID 143314034

IUPAC1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3C[C@H]3C(O)O)cc2)cc1)Nc1cccc(C2CC2)c1Cl
InChIInChI=1S/C27H25ClN2O4/c28-24-20(17-6-7-17)2-1-3-23(24)30-27(34)29-19-12-10-16(11-13-19)15-4-8-18(9-5-15)25(31)21-14-22(21)26(32)33/h1-5,8-13,17,21-22,26,32-33H,6-7,14H2,(H2,29,30,34)/t21-,22-/m1/s1
InChIKeyJETLCJFKNYLDFO-FGZHOGPDSA-N
MW476.96 g/mol
LogP5.66
Rot. Bonds7

About 1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea

1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea (PubChem CID 143314034) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is 1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea
PubChem CID143314034
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Name1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3C[C@H]3C(O)O)cc2)cc1)Nc1cccc(C2CC2)c1Cl
InChIInChI=1S/C27H25ClN2O4/c28-24-20(17-6-7-17)2-1-3-23(24)30-27(34)29-19-12-10-16(11-13-19)15-4-8-18(9-5-15)25(31)21-14-22(21)26(32)33/h1-5,8-13,17,21-22,26,32-33H,6-7,14H2,(H2,29,30,34)/t21-,22-/m1/s1
InChIKeyJETLCJFKNYLDFO-FGZHOGPDSA-N
XLogP5.66
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,2R)-2-[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 24864912
2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid
CID 69231992
4-[(2,3-dichlorophenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17180593
1-(2-cyclopropylphenyl)-3-(4-methoxyphenyl)urea
CID 6422539
1-(4-cyanophenyl)-3-(2-cyclopropylphenyl)urea
CID 6422377
trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 24866193
2-[[4-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid
CID 59150959
2-[4-[4-(pyridin-3-ylcarbamoylamino)phenyl]benzoyl]cyclopropane-1-carboxylic acid
CID 68968261
2-[4-[4-[(4-ethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopropane-1-carboxylic acid
CID 68967095
1-(3,4-dichloro-2-hydroxyphenyl)-3-(4-phenylphenyl)urea
CID 21184737
4-[(3-chloro-2-methylphenyl)carbamoylamino]-N-cyclopropylbenzamide
CID 17180528
4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
CID 66609987

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea?
The IUPAC name of 1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea (CID 143314034) is 1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea.
What is the SMILES notation for 1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea?
The canonical SMILES for 1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea is O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3C[C@H]3C(O)O)cc2)cc1)Nc1cccc(C2CC2)c1Cl.
What is the InChIKey of 1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea?
The InChIKey is JETLCJFKNYLDFO-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c28-24-20(17-6-7-17)2-1-3-23(24)30-27(34)29-19-12-10-16(11-13-19)15-4-8-18(9-5-15)25(31)21-14-22(21)26(32)33/h1-5,8-13,17,21-22,26,32-33H,6-7,14H2,(H2,29,30,34)/t21-,22-/m1/s1.
What are the key properties of 1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea?
1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea has a molecular weight of 476.96 g/mol, XLogP of 5.66, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-cyclopropylphenyl)-3-[4-[4-[(1R,2R)-2-(dihydroxymethyl)cyclopropanecarbonyl]phenyl]phenyl]urea is sourced from PubChem (CID 143314034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).