1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea

C18H23ClF3N3O — CID 97311875

IUPAC1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1cc(Cl)ccc1N1CCCC1)N[C@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C18H23ClF3N3O/c19-12-7-8-16(25-9-3-4-10-25)15(11-12)24-17(26)23-14-6-2-1-5-13(14)18(20,21)22/h7-8,11,13-14H,1-6,9-10H2,(H2,23,24,26)/t13-,14-/m0/s1
InChIKeyPFAZSVLHCUTCLN-KBPBESRZSA-N
MW389.85 g/mol
LogP5.18
Rot. Bonds3

About 1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea

1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea (PubChem CID 97311875) has the molecular formula C18H23ClF3N3O and a molecular weight of 389.85 g/mol. Its IUPAC name is 1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea
PubChem CID97311875
Molecular FormulaC18H23ClF3N3O
Molecular Weight389.85 g/mol
Exact Mass389.15
IUPAC Name1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1cc(Cl)ccc1N1CCCC1)N[C@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C18H23ClF3N3O/c19-12-7-8-16(25-9-3-4-10-25)15(11-12)24-17(26)23-14-6-2-1-5-13(14)18(20,21)22/h7-8,11,13-14H,1-6,9-10H2,(H2,23,24,26)/t13-,14-/m0/s1
InChIKeyPFAZSVLHCUTCLN-KBPBESRZSA-N
XLogP5.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.85
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea (CID 97311875) is 1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea is O=C(Nc1cc(Cl)ccc1N1CCCC1)N[C@H]1CCCC[C@@H]1C(F)(F)F.
What is the InChIKey of 1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is PFAZSVLHCUTCLN-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23ClF3N3O/c19-12-7-8-16(25-9-3-4-10-25)15(11-12)24-17(26)23-14-6-2-1-5-13(14)18(20,21)22/h7-8,11,13-14H,1-6,9-10H2,(H2,23,24,26)/t13-,14-/m0/s1.
What are the key properties of 1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea?
1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 389.85 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 97311875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).