1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea

C31H30ClF3N4O — CID 10144501

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea
SMILESN#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C31H30ClF3N4O/c32-28-11-10-26(17-27(28)31(33,34)35)38-29(40)37-20-30(12-14-39(15-13-30)19-21-4-5-21)25-8-6-23(7-9-25)24-3-1-2-22(16-24)18-36/h1-3,6-11,16-17,21H,4-5,12-15,19-20H2,(H2,37,38,40)
InChIKeyYZYZDJGNKXGRRG-UHFFFAOYSA-N
MW567.06 g/mol
LogP7.46
Rot. Bonds7

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea (PubChem CID 10144501) has the molecular formula C31H30ClF3N4O and a molecular weight of 567.06 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea
PubChem CID10144501
Molecular FormulaC31H30ClF3N4O
Molecular Weight567.06 g/mol
Exact Mass566.21
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea
SMILESN#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C31H30ClF3N4O/c32-28-11-10-26(17-27(28)31(33,34)35)38-29(40)37-20-30(12-14-39(15-13-30)19-21-4-5-21)25-8-6-23(7-9-25)24-3-1-2-22(16-24)18-36/h1-3,6-11,16-17,21H,4-5,12-15,19-20H2,(H2,37,38,40)
InChIKeyYZYZDJGNKXGRRG-UHFFFAOYSA-N
XLogP7.46
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.06
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea (CID 10144501) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea is N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CCN(CC4CC4)CC3)cc2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea?
The InChIKey is YZYZDJGNKXGRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N4O/c32-28-11-10-26(17-27(28)31(33,34)35)38-29(40)37-20-30(12-14-39(15-13-30)19-21-4-5-21)25-8-6-23(7-9-25)24-3-1-2-22(16-24)18-36/h1-3,6-11,16-17,21H,4-5,12-15,19-20H2,(H2,37,38,40).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea has a molecular weight of 567.06 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 10144501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).