1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea

C18H14ClF3N6O — CID 174222128

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(C(F)(F)F)c(Cl)c1)c1nccnc1-c1ncccn1
InChIInChI=1S/C18H14ClF3N6O/c1-10(14-15(24-8-7-23-14)16-25-5-2-6-26-16)27-17(29)28-11-3-4-12(13(19)9-11)18(20,21)22/h2-10H,1H3,(H2,27,28,29)
InChIKeyBISZDETWOPCFGW-UHFFFAOYSA-N
MW422.80 g/mol
LogP4.49
Rot. Bonds4

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea (PubChem CID 174222128) has the molecular formula C18H14ClF3N6O and a molecular weight of 422.80 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea
PubChem CID174222128
Molecular FormulaC18H14ClF3N6O
Molecular Weight422.80 g/mol
Exact Mass422.09
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(C(F)(F)F)c(Cl)c1)c1nccnc1-c1ncccn1
InChIInChI=1S/C18H14ClF3N6O/c1-10(14-15(24-8-7-23-14)16-25-5-2-6-26-16)27-17(29)28-11-3-4-12(13(19)9-11)18(20,21)22/h2-10H,1H3,(H2,27,28,29)
InChIKeyBISZDETWOPCFGW-UHFFFAOYSA-N
XLogP4.49
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-4-(trifluoromethyl)phenyl]quinoline-7-carboxamide
CID 162607907
3-chloro-N-[(1R)-1-(3-pyridin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 175763170
1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 94775392
8-chloro-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-6-(trifluoromethyl)quinazolin-4-amine
CID 166567992
3-chloro-N-(3-chloro-4-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673140
1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 159774155
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409240
1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409301
1-(3-chlorophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 41083408
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea
CID 59708654

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea (CID 174222128) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea is CC(NC(=O)Nc1ccc(C(F)(F)F)c(Cl)c1)c1nccnc1-c1ncccn1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea?
The InChIKey is BISZDETWOPCFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O/c1-10(14-15(24-8-7-23-14)16-25-5-2-6-26-16)27-17(29)28-11-3-4-12(13(19)9-11)18(20,21)22/h2-10H,1H3,(H2,27,28,29).
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea?
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea has a molecular weight of 422.80 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]urea is sourced from PubChem (CID 174222128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).