1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride

C25H26Cl3F6N3O — CID 87318010

IUPAC1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
SMILESCN(C(=O)N(C)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)[C@@H]1CCNC[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C25H25Cl2F6N3O.ClH/c1-35(21-5-8-34-13-18(21)14-3-4-19(26)20(27)9-14)22(37)36(2)23(6-7-23)15-10-16(24(28,29)30)12-17(11-15)25(31,32)33;/h3-4,9-12,18,21,34H,5-8,13H2,1-2H3;1H/t18-,21+;/m0./s1
InChIKeyFLXHYUAWUYTICK-OZYANKIXSA-N
MW604.85 g/mol
LogP7.57
Rot. Bonds4

About 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride

1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride (PubChem CID 87318010) has the molecular formula C25H26Cl3F6N3O and a molecular weight of 604.85 g/mol. Its IUPAC name is 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride.

Molecular Properties

Compound Name1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
PubChem CID87318010
Molecular FormulaC25H26Cl3F6N3O
Molecular Weight604.85 g/mol
Exact Mass603.10
IUPAC Name1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
SMILESCN(C(=O)N(C)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)[C@@H]1CCNC[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C25H25Cl2F6N3O.ClH/c1-35(21-5-8-34-13-18(21)14-3-4-19(26)20(27)9-14)22(37)36(2)23(6-7-23)15-10-16(24(28,29)30)12-17(11-15)25(31,32)33;/h3-4,9-12,18,21,34H,5-8,13H2,1-2H3;1H/t18-,21+;/m0./s1
InChIKeyFLXHYUAWUYTICK-OZYANKIXSA-N
XLogP7.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.85
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?
The IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride (CID 87318010) is 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride.
What is the SMILES notation for 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?
The canonical SMILES for 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride is CN(C(=O)N(C)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)[C@@H]1CCNC[C@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?
The InChIKey is FLXHYUAWUYTICK-OZYANKIXSA-N. The full InChI is InChI=1S/C25H25Cl2F6N3O.ClH/c1-35(21-5-8-34-13-18(21)14-3-4-19(26)20(27)9-14)22(37)36(2)23(6-7-23)15-10-16(24(28,29)30)12-17(11-15)25(31,32)33;/h3-4,9-12,18,21,34H,5-8,13H2,1-2H3;1H/t18-,21+;/m0./s1.
What are the key properties of 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?
1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride has a molecular weight of 604.85 g/mol, XLogP of 7.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride is sourced from PubChem (CID 87318010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).