1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea

C19H18FN7O2 — CID 135239009

IUPAC1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea
SMILESN#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)c2nnn(CCO)n2)cc1
InChIInChI=1S/C19H18FN7O2/c20-15-5-7-16(8-6-15)22-19(29)23-17(18-24-26-27(25-18)9-10-28)11-13-1-3-14(12-21)4-2-13/h1-8,17,28H,9-11H2,(H2,22,23,29)/t17-/m0/s1
InChIKeyKNIFSJAQJPDDCN-KRWDZBQOSA-N
MW395.40 g/mol
LogP1.78
Rot. Bonds7

About 1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea

1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea (PubChem CID 135239009) has the molecular formula C19H18FN7O2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea
PubChem CID135239009
Molecular FormulaC19H18FN7O2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea
SMILESN#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)c2nnn(CCO)n2)cc1
InChIInChI=1S/C19H18FN7O2/c20-15-5-7-16(8-6-15)22-19(29)23-17(18-24-26-27(25-18)9-10-28)11-13-1-3-14(12-21)4-2-13/h1-8,17,28H,9-11H2,(H2,22,23,29)/t17-/m0/s1
InChIKeyKNIFSJAQJPDDCN-KRWDZBQOSA-N
XLogP1.78
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate
CID 135255289
[(1S)-2-(4-chlorophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamic acid
CID 135239060
1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea
CID 135238844
1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea
CID 135255206
1-(4-chlorophenyl)-3-[(1S)-2-(4-cyanophenyl)-1-[5-(2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]ethyl]urea
CID 135238959
1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea
CID 174201449
1-[(2S)-3-(4-cyanophenyl)-1-(6-fluoro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea
CID 164916035
N-(4-cyanophenyl)-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 174832757
4-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]benzonitrile
CID 7713290
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
CID 16784091
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]urea
CID 135238903

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea (CID 135239009) is 1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea is N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)c2nnn(CCO)n2)cc1.
What is the InChIKey of 1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea?
The InChIKey is KNIFSJAQJPDDCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18FN7O2/c20-15-5-7-16(8-6-15)22-19(29)23-17(18-24-26-27(25-18)9-10-28)11-13-1-3-14(12-21)4-2-13/h1-8,17,28H,9-11H2,(H2,22,23,29)/t17-/m0/s1.
What are the key properties of 1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea?
1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea has a molecular weight of 395.40 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 135239009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).