N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide

C18H18F3N3O3 — CID 166424560

IUPACN-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCN(C(=O)c2cc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C18H18F3N3O3/c1-2-16(25)22-12-4-3-7-24(10-12)17(26)15-8-11-5-6-13(9-14(11)23-15)27-18(19,20)21/h2,5-6,8-9,12,23H,1,3-4,7,10H2,(H,22,25)/t12-/m1/s1
InChIKeyOXQSICQQDKYAET-GFCCVEGCSA-N
MW381.35 g/mol
LogP2.97
Rot. Bonds4

About N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide

N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide (PubChem CID 166424560) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide
PubChem CID166424560
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC NameN-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCN(C(=O)c2cc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C18H18F3N3O3/c1-2-16(25)22-12-4-3-7-24(10-12)17(26)15-8-11-5-6-13(9-14(11)23-15)27-18(19,20)21/h2,5-6,8-9,12,23H,1,3-4,7,10H2,(H,22,25)/t12-/m1/s1
InChIKeyOXQSICQQDKYAET-GFCCVEGCSA-N
XLogP2.97
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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6-Methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 378228
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Bis(1H-2-indolyl)methanone 12
CID 5330528
(4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol
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4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 90936717
sPLA2-X inhibitor 31
CID 134693717

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide (CID 166424560) is N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCCN(C(=O)c2cc3ccc(OC(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide?
The InChIKey is OXQSICQQDKYAET-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-2-16(25)22-12-4-3-7-24(10-12)17(26)15-8-11-5-6-13(9-14(11)23-15)27-18(19,20)21/h2,5-6,8-9,12,23H,1,3-4,7,10H2,(H,22,25)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide?
N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide has a molecular weight of 381.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 166424560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).