1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea

C22H24F2N4O3 — CID 167815203

IUPAC1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea
SMILESO=C(NCC(O)COCC1CC1)Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1
InChIInChI=1S/C22H24F2N4O3/c23-21(24)28-19-4-2-1-3-18(19)27-20(28)15-7-9-16(10-8-15)26-22(30)25-11-17(29)13-31-12-14-5-6-14/h1-4,7-10,14,17,21,29H,5-6,11-13H2,(H2,25,26,30)
InChIKeyNDEVUSJNYQPFAG-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.01
Rot. Bonds9

About 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea

1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea (PubChem CID 167815203) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea
PubChem CID167815203
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea
SMILESO=C(NCC(O)COCC1CC1)Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1
InChIInChI=1S/C22H24F2N4O3/c23-21(24)28-19-4-2-1-3-18(19)27-20(28)15-7-9-16(10-8-15)26-22(30)25-11-17(29)13-31-12-14-5-6-14/h1-4,7-10,14,17,21,29H,5-6,11-13H2,(H2,25,26,30)
InChIKeyNDEVUSJNYQPFAG-UHFFFAOYSA-N
XLogP4.01
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-(4-fluorophenyl)urea
CID 94801888
1-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 94797817
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-(4-ethylphenyl)urea
CID 111103447
1-(4-cyanophenyl)-3-[3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 47090168
1-(4-cyanophenyl)-3-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 94798536
N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]pyridine-4-carboxamide
CID 17438775
1-(3-chlorophenyl)-3-[(2R)-3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 94800612
N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-2-(4-ethoxyphenoxy)acetamide
CID 16581032
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-(1-propylindol-6-yl)urea
CID 111474965
N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 24599606
N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-3-(2-oxoethoxy)benzamide
CID 166155644
N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-4-methylbenzamide
CID 111662905

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea?
The IUPAC name of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea (CID 167815203) is 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea is O=C(NCC(O)COCC1CC1)Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea?
The InChIKey is NDEVUSJNYQPFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c23-21(24)28-19-4-2-1-3-18(19)27-20(28)15-7-9-16(10-8-15)26-22(30)25-11-17(29)13-31-12-14-5-6-14/h1-4,7-10,14,17,21,29H,5-6,11-13H2,(H2,25,26,30).
What are the key properties of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea?
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea has a molecular weight of 430.46 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]urea is sourced from PubChem (CID 167815203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).