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

C27H31ClF7N3OS — CID 86655695

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
SMILESCN(C(=O)N(C)[C@@H]1CCN(C2CCSCC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C27H30F7N3OS.ClH/c1-35(22-14-18(26(29,30)31)13-19(15-22)27(32,33)34)25(38)36(2)24-7-10-37(21-8-11-39-12-9-21)16-23(24)17-3-5-20(28)6-4-17;/h3-6,13-15,21,23-24H,7-12,16H2,1-2H3;1H/t23-,24+;/m0./s1
InChIKeyPWVZYHPMZXGRCE-KZDWWKKTSA-N
MW614.07 g/mol
LogP7.53
Rot. Bonds4

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride (PubChem CID 86655695) has the molecular formula C27H31ClF7N3OS and a molecular weight of 614.07 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
PubChem CID86655695
Molecular FormulaC27H31ClF7N3OS
Molecular Weight614.07 g/mol
Exact Mass613.18
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
SMILESCN(C(=O)N(C)[C@@H]1CCN(C2CCSCC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C27H30F7N3OS.ClH/c1-35(22-14-18(26(29,30)31)13-19(15-22)27(32,33)34)25(38)36(2)24-7-10-37(21-8-11-39-12-9-21)16-23(24)17-3-5-20(28)6-4-17;/h3-6,13-15,21,23-24H,7-12,16H2,1-2H3;1H/t23-,24+;/m0./s1
InChIKeyPWVZYHPMZXGRCE-KZDWWKKTSA-N
XLogP7.53
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.07
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 160877988
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(2-hydroxyacetyl)piperidin-4-yl]-1,3-dimethylurea
CID 86655691
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 87318265
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990737
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride
CID 86655712
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-methylsulfonylpyrrolidin-3-yl]-1,3-dimethylurea
CID 123155241
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 86655688
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655709
4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
CID 123610484
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dihydroxythiane-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 87319295
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 73265457
1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride
CID 67232471

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride (CID 86655695) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride is CN(C(=O)N(C)[C@@H]1CCN(C2CCSCC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?
The InChIKey is PWVZYHPMZXGRCE-KZDWWKKTSA-N. The full InChI is InChI=1S/C27H30F7N3OS.ClH/c1-35(22-14-18(26(29,30)31)13-19(15-22)27(32,33)34)25(38)36(2)24-7-10-37(21-8-11-39-12-9-21)16-23(24)17-3-5-20(28)6-4-17;/h3-6,13-15,21,23-24H,7-12,16H2,1-2H3;1H/t23-,24+;/m0./s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride has a molecular weight of 614.07 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride is sourced from PubChem (CID 86655695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).