acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide

C42H63F2N3O3 — CID 142872181

IUPACacetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide
SMILESC#C.CCC.CCCNC(C)=O.CCO[C@H](CNCc1cccc(CC(C)C)c1)[C@@H](N)Cc1cc(F)cc(F)c1.Cc1cc(C)cc(C=O)c1
InChIInChI=1S/C23H32F2N2O.C9H10O.C5H11NO.C3H8.C2H2/c1-4-28-23(22(26)12-19-10-20(24)13-21(25)11-19)15-27-14-18-7-5-6-17(9-18)8-16(2)3;1-7-3-8(2)5-9(4-7)6-10;1-3-4-6-5(2)7;1-3-2;1-2/h5-7,9-11,13,16,22-23,27H,4,8,12,14-15,26H2,1-3H3;3-6H,1-2H3;3-4H2,1-2H3,(H,6,7);3H2,1-2H3;1-2H/t22-,23+;;;;/m0..../s1
InChIKeyPVVFABZFHWYMJF-HQGPZARXSA-N
MW695.98 g/mol
LogP8.54
Rot. Bonds14

About acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide

acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide (PubChem CID 142872181) has the molecular formula C42H63F2N3O3 and a molecular weight of 695.98 g/mol. Its IUPAC name is acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide.

Molecular Properties

Compound Nameacetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide
PubChem CID142872181
Molecular FormulaC42H63F2N3O3
Molecular Weight695.98 g/mol
Exact Mass695.48
IUPAC Nameacetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide
SMILESC#C.CCC.CCCNC(C)=O.CCO[C@H](CNCc1cccc(CC(C)C)c1)[C@@H](N)Cc1cc(F)cc(F)c1.Cc1cc(C)cc(C=O)c1
InChIInChI=1S/C23H32F2N2O.C9H10O.C5H11NO.C3H8.C2H2/c1-4-28-23(22(26)12-19-10-20(24)13-21(25)11-19)15-27-14-18-7-5-6-17(9-18)8-16(2)3;1-7-3-8(2)5-9(4-7)6-10;1-3-4-6-5(2)7;1-3-2;1-2/h5-7,9-11,13,16,22-23,27H,4,8,12,14-15,26H2,1-3H3;3-6H,1-2H3;3-4H2,1-2H3,(H,6,7);3H2,1-2H3;1-2H/t22-,23+;;;;/m0..../s1
InChIKeyPVVFABZFHWYMJF-HQGPZARXSA-N
XLogP8.54
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.98
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane
CID 142872394
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322961
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322963
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
CID 154066627
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066651
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 69320709
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dibutylcarbamoyl)-5-methylbenzoate
CID 69323734
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate
CID 69321822
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 10031386
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate
CID 10371254
[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323612
[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69321317

Frequently Asked Questions

What is the IUPAC name of acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide?
The IUPAC name of acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide (CID 142872181) is acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide.
What is the SMILES notation for acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide?
The canonical SMILES for acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide is C#C.CCC.CCCNC(C)=O.CCO[C@H](CNCc1cccc(CC(C)C)c1)[C@@H](N)Cc1cc(F)cc(F)c1.Cc1cc(C)cc(C=O)c1.
What is the InChIKey of acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide?
The InChIKey is PVVFABZFHWYMJF-HQGPZARXSA-N. The full InChI is InChI=1S/C23H32F2N2O.C9H10O.C5H11NO.C3H8.C2H2/c1-4-28-23(22(26)12-19-10-20(24)13-21(25)11-19)15-27-14-18-7-5-6-17(9-18)8-16(2)3;1-7-3-8(2)5-9(4-7)6-10;1-3-4-6-5(2)7;1-3-2;1-2/h5-7,9-11,13,16,22-23,27H,4,8,12,14-15,26H2,1-3H3;3-6H,1-2H3;3-4H2,1-2H3,(H,6,7);3H2,1-2H3;1-2H/t22-,23+;;;;/m0..../s1.
What are the key properties of acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide?
acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide has a molecular weight of 695.98 g/mol, XLogP of 8.54, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide is sourced from PubChem (CID 142872181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).