(3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C12H17F3N4O — CID 175041383

IUPAC(3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCN(Nc2cc[nH]c2)C1
InChIInChI=1S/C12H17F3N4O/c13-12(14,15)8-17-11(20)9-2-1-5-19(7-9)18-10-3-4-16-6-10/h3-4,6,9,16,18H,1-2,5,7-8H2,(H,17,20)/t9-/m0/s1
InChIKeyAJOLCVMKXULTRE-VIFPVBQESA-N
MW290.29 g/mol
LogP1.73
Rot. Bonds4

About (3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

(3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 175041383) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is (3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID175041383
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name(3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCN(Nc2cc[nH]c2)C1
InChIInChI=1S/C12H17F3N4O/c13-12(14,15)8-17-11(20)9-2-1-5-19(7-9)18-10-3-4-16-6-10/h3-4,6,9,16,18H,1-2,5,7-8H2,(H,17,20)/t9-/m0/s1
InChIKeyAJOLCVMKXULTRE-VIFPVBQESA-N
XLogP1.73
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 175041383) is (3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is O=C(NCC(F)(F)F)[C@H]1CCCN(Nc2cc[nH]c2)C1.
What is the InChIKey of (3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is AJOLCVMKXULTRE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F3N4O/c13-12(14,15)8-17-11(20)9-2-1-5-19(7-9)18-10-3-4-16-6-10/h3-4,6,9,16,18H,1-2,5,7-8H2,(H,17,20)/t9-/m0/s1.
What are the key properties of (3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
(3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 290.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1H-pyrrol-3-ylamino)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 175041383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).