1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea

C27H27ClF4N4O — CID 16740037

IUPAC1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C27H27ClF4N4O/c1-36-11-9-23(10-12-36)34-25(37)35-26(16-18-5-3-2-4-6-18,24-8-7-21(28)17-33-24)19-13-20(27(30,31)32)15-22(29)14-19/h2-8,13-15,17,23H,9-12,16H2,1H3,(H2,34,35,37)/t26-/m1/s1
InChIKeyHGTIWKMWVKRIDS-AREMUKBSSA-N
MW534.99 g/mol
LogP5.77
Rot. Bonds6

About 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 16740037) has the molecular formula C27H27ClF4N4O and a molecular weight of 534.99 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID16740037
Molecular FormulaC27H27ClF4N4O
Molecular Weight534.99 g/mol
Exact Mass534.18
IUPAC Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C27H27ClF4N4O/c1-36-11-9-23(10-12-36)34-25(37)35-26(16-18-5-3-2-4-6-18,24-8-7-21(28)17-33-24)19-13-20(27(30,31)32)15-22(29)14-19/h2-8,13-15,17,23H,9-12,16H2,1H3,(H2,34,35,37)/t26-/m1/s1
InChIKeyHGTIWKMWVKRIDS-AREMUKBSSA-N
XLogP5.77
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea (CID 16740037) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is HGTIWKMWVKRIDS-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27ClF4N4O/c1-36-11-9-23(10-12-36)34-25(37)35-26(16-18-5-3-2-4-6-18,24-8-7-21(28)17-33-24)19-13-20(27(30,31)32)15-22(29)14-19/h2-8,13-15,17,23H,9-12,16H2,1H3,(H2,34,35,37)/t26-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea?
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 534.99 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 16740037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).