trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide

C16H19F3N4O4 — CID 96510518

IUPACtrans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@H]1CCC[C@@H]1NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19F3N4O4/c17-16(18,19)9-4-5-12(13(8-9)23(26)27)21-7-6-14(24)22-11-3-1-2-10(11)15(20)25/h4-5,8,10-11,21H,1-3,6-7H2,(H2,20,25)(H,22,24)/t10-,11-/m0/s1
InChIKeySSIUTVQAGVEFTC-QWRGUYRKSA-N
MW388.35 g/mol
LogP2.19
Rot. Bonds7

About trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide

trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide (PubChem CID 96510518) has the molecular formula C16H19F3N4O4 and a molecular weight of 388.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide
PubChem CID96510518
Molecular FormulaC16H19F3N4O4
Molecular Weight388.35 g/mol
Exact Mass388.14
IUPAC Nametrans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@H]1CCC[C@@H]1NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19F3N4O4/c17-16(18,19)9-4-5-12(13(8-9)23(26)27)21-7-6-14(24)22-11-3-1-2-10(11)15(20)25/h4-5,8,10-11,21H,1-3,6-7H2,(H2,20,25)(H,22,24)/t10-,11-/m0/s1
InChIKeySSIUTVQAGVEFTC-QWRGUYRKSA-N
XLogP2.19
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119615025
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55405938
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 56512140
N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 99776123
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid
CID 119194560
3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119535554
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide (CID 96510518) is trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide is NC(=O)[C@H]1CCC[C@@H]1NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide?
The InChIKey is SSIUTVQAGVEFTC-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H19F3N4O4/c17-16(18,19)9-4-5-12(13(8-9)23(26)27)21-7-6-14(24)22-11-3-1-2-10(11)15(20)25/h4-5,8,10-11,21H,1-3,6-7H2,(H2,20,25)(H,22,24)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide?
trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide has a molecular weight of 388.35 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide is sourced from PubChem (CID 96510518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).