1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea

C21H16Cl2F2N4O3 — CID 137357124

IUPAC1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea
SMILESO=C(N[C@@H]1C(=O)NC[C@H]1c1c(F)cc(Cl)cc1F)NC1(c2nc3ccc(Cl)cc3o2)CC1
InChIInChI=1S/C21H16Cl2F2N4O3/c22-9-1-2-14-15(7-9)32-19(27-14)21(3-4-21)29-20(31)28-17-11(8-26-18(17)30)16-12(24)5-10(23)6-13(16)25/h1-2,5-7,11,17H,3-4,8H2,(H,26,30)(H2,28,29,31)/t11-,17-/m0/s1
InChIKeyQFVFLXNQMXEQNX-GTNSWQLSSA-N
MW481.29 g/mol
LogP3.98
Rot. Bonds4

About 1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea

1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 137357124) has the molecular formula C21H16Cl2F2N4O3 and a molecular weight of 481.29 g/mol. Its IUPAC name is 1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID137357124
Molecular FormulaC21H16Cl2F2N4O3
Molecular Weight481.29 g/mol
Exact Mass480.06
IUPAC Name1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea
SMILESO=C(N[C@@H]1C(=O)NC[C@H]1c1c(F)cc(Cl)cc1F)NC1(c2nc3ccc(Cl)cc3o2)CC1
InChIInChI=1S/C21H16Cl2F2N4O3/c22-9-1-2-14-15(7-9)32-19(27-14)21(3-4-21)29-20(31)28-17-11(8-26-18(17)30)16-12(24)5-10(23)6-13(16)25/h1-2,5-7,11,17H,3-4,8H2,(H,26,30)(H2,28,29,31)/t11-,17-/m0/s1
InChIKeyQFVFLXNQMXEQNX-GTNSWQLSSA-N
XLogP3.98
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea (CID 137357124) is 1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea is O=C(N[C@@H]1C(=O)NC[C@H]1c1c(F)cc(Cl)cc1F)NC1(c2nc3ccc(Cl)cc3o2)CC1.
What is the InChIKey of 1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is QFVFLXNQMXEQNX-GTNSWQLSSA-N. The full InChI is InChI=1S/C21H16Cl2F2N4O3/c22-9-1-2-14-15(7-9)32-19(27-14)21(3-4-21)29-20(31)28-17-11(8-26-18(17)30)16-12(24)5-10(23)6-13(16)25/h1-2,5-7,11,17H,3-4,8H2,(H,26,30)(H2,28,29,31)/t11-,17-/m0/s1.
What are the key properties of 1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea?
1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 481.29 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 137357124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).