N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

C12H16F3N3O3 — CID 159580766

IUPACN-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCCNC1)c1cc[nH]c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15N3O.C2HF3O2/c14-10(8-3-5-12-6-8)13-9-2-1-4-11-7-9;3-2(4,5)1(6)7/h3,5-6,9,11-12H,1-2,4,7H2,(H,13,14);(H,6,7)/t9-;/m0./s1
InChIKeyWQLSLPHZXACWAN-FVGYRXGTSA-N
MW307.27 g/mol
LogP1.13
Rot. Bonds2

About N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159580766) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID159580766
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC NameN-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCCNC1)c1cc[nH]c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15N3O.C2HF3O2/c14-10(8-3-5-12-6-8)13-9-2-1-4-11-7-9;3-2(4,5)1(6)7/h3,5-6,9,11-12H,1-2,4,7H2,(H,13,14);(H,6,7)/t9-;/m0./s1
InChIKeyWQLSLPHZXACWAN-FVGYRXGTSA-N
XLogP1.13
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 54756934
[(4R)-3,3-difluoro-4-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 129348654
N-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 68517955
4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid
CID 91345504
N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide
CID 127008680
N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide
CID 141125893
N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1H-pyrrole-3-carboxamide
CID 141125916
1-methyl-N-[2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxamide
CID 145848262
N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide;hydrochloride
CID 154662954
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-cyclopentylpyrrole-3-carboxamide
CID 154989033
[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 166783820
[2-[(3-Carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 166783822

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 159580766) is N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CCCNC1)c1cc[nH]c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WQLSLPHZXACWAN-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H15N3O.C2HF3O2/c14-10(8-3-5-12-6-8)13-9-2-1-4-11-7-9;3-2(4,5)1(6)7/h3,5-6,9,11-12H,1-2,4,7H2,(H,13,14);(H,6,7)/t9-;/m0./s1.
What are the key properties of N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 307.27 g/mol, XLogP of 1.13, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-piperidin-3-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159580766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).