carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide

C23H23F6NO5 — CID 118091065

IUPACcarbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide
SMILESCC(C(C(=O)Nc1cccc(CC2CC2)c1)c1ccc(OC(F)(F)F)cc1)C(F)(F)F.O=C(O)O
InChIInChI=1S/C22H21F6NO2.CH2O3/c1-13(21(23,24)25)19(16-7-9-18(10-8-16)31-22(26,27)28)20(30)29-17-4-2-3-15(12-17)11-14-5-6-14;2-1(3)4/h2-4,7-10,12-14,19H,5-6,11H2,1H3,(H,29,30);(H2,2,3,4)
InChIKeyOEMLDUDZOIUHPZ-UHFFFAOYSA-N
MW507.43 g/mol
LogP6.68
Rot. Bonds7

About carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide

carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide (PubChem CID 118091065) has the molecular formula C23H23F6NO5 and a molecular weight of 507.43 g/mol. Its IUPAC name is carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Namecarbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide
PubChem CID118091065
Molecular FormulaC23H23F6NO5
Molecular Weight507.43 g/mol
Exact Mass507.15
IUPAC Namecarbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide
SMILESCC(C(C(=O)Nc1cccc(CC2CC2)c1)c1ccc(OC(F)(F)F)cc1)C(F)(F)F.O=C(O)O
InChIInChI=1S/C22H21F6NO2.CH2O3/c1-13(21(23,24)25)19(16-7-9-18(10-8-16)31-22(26,27)28)20(30)29-17-4-2-3-15(12-17)11-14-5-6-14;2-1(3)4/h2-4,7-10,12-14,19H,5-6,11H2,1H3,(H,29,30);(H2,2,3,4)
InChIKeyOEMLDUDZOIUHPZ-UHFFFAOYSA-N
XLogP6.68
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(cyclopropylmethyl)phenyl]-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 67957766
1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 88548606
carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide
CID 118091026
carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091031
2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118091125
carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide
CID 68746378
(2S)-2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 118091164
carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide
CID 68745685
(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 40753519
(2S)-2-(methylamino)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 68650128
carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091020
N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111598528

Frequently Asked Questions

What is the IUPAC name of carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide (CID 118091065) is carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide is CC(C(C(=O)Nc1cccc(CC2CC2)c1)c1ccc(OC(F)(F)F)cc1)C(F)(F)F.O=C(O)O.
What is the InChIKey of carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is OEMLDUDZOIUHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO2.CH2O3/c1-13(21(23,24)25)19(16-7-9-18(10-8-16)31-22(26,27)28)20(30)29-17-4-2-3-15(12-17)11-14-5-6-14;2-1(3)4/h2-4,7-10,12-14,19H,5-6,11H2,1H3,(H,29,30);(H2,2,3,4).
What are the key properties of carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide?
carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 507.43 g/mol, XLogP of 6.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 118091065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).