1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride

C21H24ClF4N3O — CID 67232471

IUPAC1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride
SMILESCc1cc(N(C)C(=O)N(C)[C@@H]2CNC[C@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C21H23F4N3O.ClH/c1-13-8-15(21(23,24)25)10-17(9-13)27(2)20(29)28(3)19-12-26-11-18(19)14-4-6-16(22)7-5-14;/h4-10,18-19,26H,11-12H2,1-3H3;1H/t18-,19+;/m0./s1
InChIKeyHNAJHIIFUYOZAH-GRTNUQQKSA-N
MW445.89 g/mol
LogP4.82
Rot. Bonds3

About 1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride

1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride (PubChem CID 67232471) has the molecular formula C21H24ClF4N3O and a molecular weight of 445.89 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride
PubChem CID67232471
Molecular FormulaC21H24ClF4N3O
Molecular Weight445.89 g/mol
Exact Mass445.15
IUPAC Name1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride
SMILESCc1cc(N(C)C(=O)N(C)[C@@H]2CNC[C@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C21H23F4N3O.ClH/c1-13-8-15(21(23,24)25)10-17(9-13)27(2)20(29)28(3)19-12-26-11-18(19)14-4-6-16(22)7-5-14;/h4-10,18-19,26H,11-12H2,1-3H3;1H/t18-,19+;/m0./s1
InChIKeyHNAJHIIFUYOZAH-GRTNUQQKSA-N
XLogP4.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655709
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 87318265
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 87317727
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 87318301
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)-3-(4-fluorophenyl)-1-(2-hydroxyacetyl)piperidin-4-yl]-1,3-dimethylurea
CID 86655691
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-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 86655695
N-[3-(4-fluorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629375
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(4-fluoropiperidine-4-carbonyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655840
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride?
The IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride (CID 67232471) is 1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride is Cc1cc(N(C)C(=O)N(C)[C@@H]2CNC[C@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride?
The InChIKey is HNAJHIIFUYOZAH-GRTNUQQKSA-N. The full InChI is InChI=1S/C21H23F4N3O.ClH/c1-13-8-15(21(23,24)25)10-17(9-13)27(2)20(29)28(3)19-12-26-11-18(19)14-4-6-16(22)7-5-14;/h4-10,18-19,26H,11-12H2,1-3H3;1H/t18-,19+;/m0./s1.
What are the key properties of 1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride?
1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride has a molecular weight of 445.89 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride is sourced from PubChem (CID 67232471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).