1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide

C21H21F3N4OS — CID 55959614

IUPAC1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide
SMILESO=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccn1Cc1cccs1
InChIInChI=1S/C21H21F3N4OS/c22-21(23,24)15-5-6-19(25-13-15)27-10-7-16(8-11-27)26-20(29)18-4-1-9-28(18)14-17-3-2-12-30-17/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,26,29)
InChIKeyIKYDTCVJTYBCIF-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.41
Rot. Bonds5

About 1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide

1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide (PubChem CID 55959614) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide
PubChem CID55959614
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide
SMILESO=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccn1Cc1cccs1
InChIInChI=1S/C21H21F3N4OS/c22-21(23,24)15-5-6-19(25-13-15)27-10-7-16(8-11-27)26-20(29)18-4-1-9-28(18)14-17-3-2-12-30-17/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,26,29)
InChIKeyIKYDTCVJTYBCIF-UHFFFAOYSA-N
XLogP4.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide (CID 55959614) is 1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide is O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccn1Cc1cccs1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide?
The InChIKey is IKYDTCVJTYBCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c22-21(23,24)15-5-6-19(25-13-15)27-10-7-16(8-11-27)26-20(29)18-4-1-9-28(18)14-17-3-2-12-30-17/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,26,29).
What are the key properties of 1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide?
1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 55959614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).