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

C28H32Cl2F6N4O — CID 23567428

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea
SMILESO=C(NCC(CCN1CCCC1CN1CCCC1)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32Cl2F6N4O/c29-24-6-5-18(12-25(24)30)19(7-11-40-10-3-4-23(40)17-39-8-1-2-9-39)16-37-26(41)38-22-14-20(27(31,32)33)13-21(15-22)28(34,35)36/h5-6,12-15,19,23H,1-4,7-11,16-17H2,(H2,37,38,41)
InChIKeyBUVRHWYOYTVIGC-UHFFFAOYSA-N
MW625.49 g/mol
LogP7.89
Rot. Bonds9

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea (PubChem CID 23567428) has the molecular formula C28H32Cl2F6N4O and a molecular weight of 625.49 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea
PubChem CID23567428
Molecular FormulaC28H32Cl2F6N4O
Molecular Weight625.49 g/mol
Exact Mass624.19
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea
SMILESO=C(NCC(CCN1CCCC1CN1CCCC1)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32Cl2F6N4O/c29-24-6-5-18(12-25(24)30)19(7-11-40-10-3-4-23(40)17-39-8-1-2-9-39)16-37-26(41)38-22-14-20(27(31,32)33)13-21(15-22)28(34,35)36/h5-6,12-15,19,23H,1-4,7-11,16-17H2,(H2,37,38,41)
InChIKeyBUVRHWYOYTVIGC-UHFFFAOYSA-N
XLogP7.89
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.49
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea (CID 23567428) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea is O=C(NCC(CCN1CCCC1CN1CCCC1)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-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea?
The InChIKey is BUVRHWYOYTVIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2F6N4O/c29-24-6-5-18(12-25(24)30)19(7-11-40-10-3-4-23(40)17-39-8-1-2-9-39)16-37-26(41)38-22-14-20(27(31,32)33)13-21(15-22)28(34,35)36/h5-6,12-15,19,23H,1-4,7-11,16-17H2,(H2,37,38,41).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea has a molecular weight of 625.49 g/mol, XLogP of 7.89, 9 rotatable bonds, 2 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-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea is sourced from PubChem (CID 23567428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).