1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea

C24H25Cl2F6N3O2 — CID 23567430

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
SMILESO=C(NCC(CCN1CCC(CO)C1)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25Cl2F6N3O2/c25-20-2-1-15(7-21(20)26)16(4-6-35-5-3-14(12-35)13-36)11-33-22(37)34-19-9-17(23(27,28)29)8-18(10-19)24(30,31)32/h1-2,7-10,14,16,36H,3-6,11-13H2,(H2,33,34,37)
InChIKeyQQQRDIJFWCLYCQ-UHFFFAOYSA-N
MW572.38 g/mol
LogP6.64
Rot. Bonds8

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea (PubChem CID 23567430) has the molecular formula C24H25Cl2F6N3O2 and a molecular weight of 572.38 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
PubChem CID23567430
Molecular FormulaC24H25Cl2F6N3O2
Molecular Weight572.38 g/mol
Exact Mass571.12
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
SMILESO=C(NCC(CCN1CCC(CO)C1)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25Cl2F6N3O2/c25-20-2-1-15(7-21(20)26)16(4-6-35-5-3-14(12-35)13-36)11-33-22(37)34-19-9-17(23(27,28)29)8-18(10-19)24(30,31)32/h1-2,7-10,14,16,36H,3-6,11-13H2,(H2,33,34,37)
InChIKeyQQQRDIJFWCLYCQ-UHFFFAOYSA-N
XLogP6.64
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.38
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

CID 172437250
CID 172437250
CID 23567264
CID 23567264
CID 23567272
CID 23567272
CID 23567273
CID 23567273
CID 23567278
CID 23567278
CID 23567395
CID 23567395
CID 23567396
CID 23567396
CID 23567416
CID 23567416
CID 23567417
CID 23567417
CID 23567425
CID 23567425
CID 23567426
CID 23567426
CID 23567427
CID 23567427

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea (CID 23567430) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea is O=C(NCC(CCN1CCC(CO)C1)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
The InChIKey is QQQRDIJFWCLYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F6N3O2/c25-20-2-1-15(7-21(20)26)16(4-6-35-5-3-14(12-35)13-36)11-33-22(37)34-19-9-17(23(27,28)29)8-18(10-19)24(30,31)32/h1-2,7-10,14,16,36H,3-6,11-13H2,(H2,33,34,37).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea has a molecular weight of 572.38 g/mol, XLogP of 6.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea is sourced from PubChem (CID 23567430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).