(2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide

C18H25ClF3NO2 — CID 101153759

IUPAC(2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide
SMILESCCCCN(CCCC)C(=O)[C@H]([C@@H](O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H25ClF3NO2/c1-3-5-11-23(12-6-4-2)17(25)15(18(20,21)22)16(24)13-7-9-14(19)10-8-13/h7-10,15-16,24H,3-6,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyVDBKWLWKCIKPNZ-HOTGVXAUSA-N
MW379.85 g/mol
LogP4.98
Rot. Bonds9

About (2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide

(2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide (PubChem CID 101153759) has the molecular formula C18H25ClF3NO2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name(2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide
PubChem CID101153759
Molecular FormulaC18H25ClF3NO2
Molecular Weight379.85 g/mol
Exact Mass379.15
IUPAC Name(2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide
SMILESCCCCN(CCCC)C(=O)[C@H]([C@@H](O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H25ClF3NO2/c1-3-5-11-23(12-6-4-2)17(25)15(18(20,21)22)16(24)13-7-9-14(19)10-8-13/h7-10,15-16,24H,3-6,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyVDBKWLWKCIKPNZ-HOTGVXAUSA-N
XLogP4.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide?
The IUPAC name of (2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide (CID 101153759) is (2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for (2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for (2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide is CCCCN(CCCC)C(=O)[C@H]([C@@H](O)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide?
The InChIKey is VDBKWLWKCIKPNZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25ClF3NO2/c1-3-5-11-23(12-6-4-2)17(25)15(18(20,21)22)16(24)13-7-9-14(19)10-8-13/h7-10,15-16,24H,3-6,11-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide?
(2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide has a molecular weight of 379.85 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibutyl-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 101153759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).