N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

C34H35F3N4O5 — CID 175878691

IUPACN-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H34N4O3.C2HF3O2/c1-36(2)20-10-19-33-32(39)29(21-23-11-4-3-5-12-23)35-31(38)27-15-8-9-16-28(27)34-30(37)26-18-17-24-13-6-7-14-25(24)22-26;3-2(4,5)1(6)7/h3-9,11-18,22,29H,10,19-21H2,1-2H3,(H,33,39)(H,34,37)(H,35,38);(H,6,7)/t29-;/m0./s1
InChIKeyNYRFEDGIBFHKJS-JMAPEOGHSA-N
MW636.67 g/mol
LogP5.13
Rot. Bonds11

About N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175878691) has the molecular formula C34H35F3N4O5 and a molecular weight of 636.67 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175878691
Molecular FormulaC34H35F3N4O5
Molecular Weight636.67 g/mol
Exact Mass636.26
IUPAC NameN-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H34N4O3.C2HF3O2/c1-36(2)20-10-19-33-32(39)29(21-23-11-4-3-5-12-23)35-31(38)27-15-8-9-16-28(27)34-30(37)26-18-17-24-13-6-7-14-25(24)22-26;3-2(4,5)1(6)7/h3-9,11-18,22,29H,10,19-21H2,1-2H3,(H,33,39)(H,34,37)(H,35,38);(H,6,7)/t29-;/m0./s1
InChIKeyNYRFEDGIBFHKJS-JMAPEOGHSA-N
XLogP5.13
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175878691) is N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NYRFEDGIBFHKJS-JMAPEOGHSA-N. The full InChI is InChI=1S/C32H34N4O3.C2HF3O2/c1-36(2)20-10-19-33-32(39)29(21-23-11-4-3-5-12-23)35-31(38)27-15-8-9-16-28(27)34-30(37)26-18-17-24-13-6-7-14-25(24)22-26;3-2(4,5)1(6)7/h3-9,11-18,22,29H,10,19-21H2,1-2H3,(H,33,39)(H,34,37)(H,35,38);(H,6,7)/t29-;/m0./s1.
What are the key properties of N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 636.67 g/mol, XLogP of 5.13, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175878691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).