(4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide

C18H18ClF4N3O2 — CID 166908040

IUPAC(4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2F)C2CC3(C2)CC(F)(F)C3)N1
InChIInChI=1S/C18H18ClF4N3O2/c19-12-10(20)2-1-9(13(12)21)14(26-15(27)11-5-24-16(28)25-11)8-3-17(4-8)6-18(22,23)7-17/h1-2,8,11,14H,3-7H2,(H,26,27)(H2,24,25,28)/t11-,14?/m0/s1
InChIKeyOOQQYEIIHLUOHF-ZSOXZCCMSA-N
MW419.81 g/mol
LogP3.28
Rot. Bonds4

About (4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 166908040) has the molecular formula C18H18ClF4N3O2 and a molecular weight of 419.81 g/mol. Its IUPAC name is (4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID166908040
Molecular FormulaC18H18ClF4N3O2
Molecular Weight419.81 g/mol
Exact Mass419.10
IUPAC Name(4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2F)C2CC3(C2)CC(F)(F)C3)N1
InChIInChI=1S/C18H18ClF4N3O2/c19-12-10(20)2-1-9(13(12)21)14(26-15(27)11-5-24-16(28)25-11)8-3-17(4-8)6-18(22,23)7-17/h1-2,8,11,14H,3-7H2,(H,26,27)(H2,24,25,28)/t11-,14?/m0/s1
InChIKeyOOQQYEIIHLUOHF-ZSOXZCCMSA-N
XLogP3.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.81
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide (CID 166908040) is (4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide is O=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2F)C2CC3(C2)CC(F)(F)C3)N1.
What is the InChIKey of (4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is OOQQYEIIHLUOHF-ZSOXZCCMSA-N. The full InChI is InChI=1S/C18H18ClF4N3O2/c19-12-10(20)2-1-9(13(12)21)14(26-15(27)11-5-24-16(28)25-11)8-3-17(4-8)6-18(22,23)7-17/h1-2,8,11,14H,3-7H2,(H,26,27)(H2,24,25,28)/t11-,14?/m0/s1.
What are the key properties of (4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 419.81 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 166908040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).