1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea

C27H28F2N2O4 — CID 159243432

IUPAC1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea
SMILESCOc1cc(F)c([C@@H]2CCC(=O)[C@H]2NC(=O)NC2(c3ccc4c(c3)C=CC(C)(C)O4)CC2)c(F)c1
InChIInChI=1S/C27H28F2N2O4/c1-26(2)9-8-15-12-16(4-7-22(15)35-26)27(10-11-27)31-25(33)30-24-18(5-6-21(24)32)23-19(28)13-17(34-3)14-20(23)29/h4,7-9,12-14,18,24H,5-6,10-11H2,1-3H3,(H2,30,31,33)/t18-,24-/m0/s1
InChIKeyKUJNAAWOVBXOEZ-UUOWRZLLSA-N
MW482.53 g/mol
LogP4.96
Rot. Bonds5

About 1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea

1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea (PubChem CID 159243432) has the molecular formula C27H28F2N2O4 and a molecular weight of 482.53 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea
PubChem CID159243432
Molecular FormulaC27H28F2N2O4
Molecular Weight482.53 g/mol
Exact Mass482.20
IUPAC Name1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea
SMILESCOc1cc(F)c([C@@H]2CCC(=O)[C@H]2NC(=O)NC2(c3ccc4c(c3)C=CC(C)(C)O4)CC2)c(F)c1
InChIInChI=1S/C27H28F2N2O4/c1-26(2)9-8-15-12-16(4-7-22(15)35-26)27(10-11-27)31-25(33)30-24-18(5-6-21(24)32)23-19(28)13-17(34-3)14-20(23)29/h4,7-9,12-14,18,24H,5-6,10-11H2,1-3H3,(H2,30,31,33)/t18-,24-/m0/s1
InChIKeyKUJNAAWOVBXOEZ-UUOWRZLLSA-N
XLogP4.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea
CID 162258155
1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 146967670
1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493803
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 151609394
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea
CID 142493861
1-[(3S,4R)-1-(cyanomethyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 151940418
1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493736
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 154944493
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea
CID 142493824
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 122582962
1-[(3R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 126669211
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea?
The IUPAC name of 1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea (CID 159243432) is 1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea.
What is the SMILES notation for 1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea?
The canonical SMILES for 1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea is COc1cc(F)c([C@@H]2CCC(=O)[C@H]2NC(=O)NC2(c3ccc4c(c3)C=CC(C)(C)O4)CC2)c(F)c1.
What is the InChIKey of 1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea?
The InChIKey is KUJNAAWOVBXOEZ-UUOWRZLLSA-N. The full InChI is InChI=1S/C27H28F2N2O4/c1-26(2)9-8-15-12-16(4-7-22(15)35-26)27(10-11-27)31-25(33)30-24-18(5-6-21(24)32)23-19(28)13-17(34-3)14-20(23)29/h4,7-9,12-14,18,24H,5-6,10-11H2,1-3H3,(H2,30,31,33)/t18-,24-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea?
1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea has a molecular weight of 482.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea is sourced from PubChem (CID 159243432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).