1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea

C14H18ClF3N2O2 — CID 97215000

IUPAC1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea
SMILESC[C@H](Cc1cccc(Cl)c1)NC(=O)NCC[C@H](O)C(F)(F)F
InChIInChI=1S/C14H18ClF3N2O2/c1-9(7-10-3-2-4-11(15)8-10)20-13(22)19-6-5-12(21)14(16,17)18/h2-4,8-9,12,21H,5-7H2,1H3,(H2,19,20,22)/t9-,12+/m1/s1
InChIKeyHTXCYRCTIVLRPC-SKDRFNHKSA-N
MW338.76 g/mol
LogP2.88
Rot. Bonds6

About 1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea

1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea (PubChem CID 97215000) has the molecular formula C14H18ClF3N2O2 and a molecular weight of 338.76 g/mol. Its IUPAC name is 1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea
PubChem CID97215000
Molecular FormulaC14H18ClF3N2O2
Molecular Weight338.76 g/mol
Exact Mass338.10
IUPAC Name1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea
SMILESC[C@H](Cc1cccc(Cl)c1)NC(=O)NCC[C@H](O)C(F)(F)F
InChIInChI=1S/C14H18ClF3N2O2/c1-9(7-10-3-2-4-11(15)8-10)20-13(22)19-6-5-12(21)14(16,17)18/h2-4,8-9,12,21H,5-7H2,1H3,(H2,19,20,22)/t9-,12+/m1/s1
InChIKeyHTXCYRCTIVLRPC-SKDRFNHKSA-N
XLogP2.88
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea with MolForge

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Related Compounds

1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
CID 56793700
(2S)-3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 94905409
1-[2-(3-chlorophenyl)ethyl]-3-[1-(2,6-difluorophenyl)propan-2-yl]urea
CID 55922684
2-(tert-butylamino)-N-[1-(3-chlorophenyl)propan-2-yl]acetamide
CID 78972710
N-[1-(3-chlorophenyl)propan-2-yl]-2-(methylamino)propanamide
CID 62637658
1-[(3-chlorophenyl)methyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 110307002
N-[1-(3-chlorophenyl)propan-2-yl]-2-(propan-2-ylamino)acetamide
CID 60843071
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(methylsulfamoyl)acetamide
CID 96958726
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]butanamide
CID 43705773
(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
CID 54867885
trans-(1R,2R)-N-[2-[[(2R)-1-(3-chlorophenyl)propan-2-yl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 124838795
1-hexyl-3-[1-(3-methoxyphenyl)propan-2-yl]urea
CID 86943106

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea?
The IUPAC name of 1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea (CID 97215000) is 1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea.
What is the SMILES notation for 1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea?
The canonical SMILES for 1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea is C[C@H](Cc1cccc(Cl)c1)NC(=O)NCC[C@H](O)C(F)(F)F.
What is the InChIKey of 1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea?
The InChIKey is HTXCYRCTIVLRPC-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H18ClF3N2O2/c1-9(7-10-3-2-4-11(15)8-10)20-13(22)19-6-5-12(21)14(16,17)18/h2-4,8-9,12,21H,5-7H2,1H3,(H2,19,20,22)/t9-,12+/m1/s1.
What are the key properties of 1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea?
1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea has a molecular weight of 338.76 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea is sourced from PubChem (CID 97215000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).