1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

C21H20F7N3O — CID 86655709

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@H]1CNC[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F7N3O/c1-30(16-8-13(20(23,24)25)7-14(9-16)21(26,27)28)19(32)31(2)18-11-29-10-17(18)12-3-5-15(22)6-4-12/h3-9,17-18,29H,10-11H2,1-2H3/t17-,18+/m1/s1
InChIKeyKDVDYFPDJRIXHD-MSOLQXFVSA-N
MW463.40 g/mol
LogP5.11
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 86655709) has the molecular formula C21H20F7N3O and a molecular weight of 463.40 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID86655709
Molecular FormulaC21H20F7N3O
Molecular Weight463.40 g/mol
Exact Mass463.15
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@H]1CNC[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F7N3O/c1-30(16-8-13(20(23,24)25)7-14(9-16)21(26,27)28)19(32)31(2)18-11-29-10-17(18)12-3-5-15(22)6-4-12/h3-9,17-18,29H,10-11H2,1-2H3/t17-,18+/m1/s1
InChIKeyKDVDYFPDJRIXHD-MSOLQXFVSA-N
XLogP5.11
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 55.11
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-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea;hydrochloride
CID 67232471
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-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 87318301
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-[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
N-[3-(4-fluorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629375
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
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-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123696401

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (CID 86655709) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)[C@H]1CNC[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is KDVDYFPDJRIXHD-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H20F7N3O/c1-30(16-8-13(20(23,24)25)7-14(9-16)21(26,27)28)19(32)31(2)18-11-29-10-17(18)12-3-5-15(22)6-4-12/h3-9,17-18,29H,10-11H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 463.40 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 86655709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).