N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide

C27H35F3N2O3 — CID 12067249

IUPACN-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
SMILESCCCCN[C@H](Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C27H35F3N2O3/c1-4-5-16-31-21(17-19-12-8-6-9-13-19)23-24(35-26(2,3)34-23)22(32-25(33)27(28,29)30)18-20-14-10-7-11-15-20/h6-15,21-24,31H,4-5,16-18H2,1-3H3,(H,32,33)/t21-,22-,23+,24+/m1/s1
InChIKeyUFPQENWSXMDNOB-LWSSLDFYSA-N
MW492.58 g/mol
LogP4.80
Rot. Bonds11

About N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide

N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (PubChem CID 12067249) has the molecular formula C27H35F3N2O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
PubChem CID12067249
Molecular FormulaC27H35F3N2O3
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC NameN-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
SMILESCCCCN[C@H](Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C27H35F3N2O3/c1-4-5-16-31-21(17-19-12-8-6-9-13-19)23-24(35-26(2,3)34-23)22(32-25(33)27(28,29)30)18-20-14-10-7-11-15-20/h6-15,21-24,31H,4-5,16-18H2,1-3H3,(H,32,33)/t21-,22-,23+,24+/m1/s1
InChIKeyUFPQENWSXMDNOB-LWSSLDFYSA-N
XLogP4.80
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N1-(1,4-dioxaspiro[4.5]decan-2-ylmethyl)-N2-(4-fluorophenethyl)oxalamide
CID 18583850
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 12067247
N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 12067248
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 15516175
(4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one
CID 22860275
N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 57202441
2,2,2-trifluoro-N-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl]acetamide
CID 58842290
(4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
CID 59032162
(4R,5S,6S,7R)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
CID 59032184
(2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
CID 59032202
CID 59734777
CID 59734777
(2R,4S)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
CID 59904109

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (CID 12067249) is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is CCCCN[C@H](Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
The InChIKey is UFPQENWSXMDNOB-LWSSLDFYSA-N. The full InChI is InChI=1S/C27H35F3N2O3/c1-4-5-16-31-21(17-19-12-8-6-9-13-19)23-24(35-26(2,3)34-23)22(32-25(33)27(28,29)30)18-20-14-10-7-11-15-20/h6-15,21-24,31H,4-5,16-18H2,1-3H3,(H,32,33)/t21-,22-,23+,24+/m1/s1.
What are the key properties of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 492.58 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 12067249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).