N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide

C17H19F3N2O — CID 159536092

IUPACN-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide
SMILESO=C(N[C@H]1CCCN(CCC(F)(F)F)C1)C1=C2C=CC=C2C=C1
InChIInChI=1S/C17H19F3N2O/c18-17(19,20)8-10-22-9-2-4-13(11-22)21-16(23)15-7-6-12-3-1-5-14(12)15/h1,3,5-7,13H,2,4,8-11H2,(H,21,23)/t13-/m0/s1
InChIKeyMDPKSQVQUNXODQ-ZDUSSCGKSA-N
MW324.35 g/mol
LogP2.88
Rot. Bonds4

About N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide

N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide (PubChem CID 159536092) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide
PubChem CID159536092
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC NameN-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide
SMILESO=C(N[C@H]1CCCN(CCC(F)(F)F)C1)C1=C2C=CC=C2C=C1
InChIInChI=1S/C17H19F3N2O/c18-17(19,20)8-10-22-9-2-4-13(11-22)21-16(23)15-7-6-12-3-1-5-14(12)15/h1,3,5-7,13H,2,4,8-11H2,(H,21,23)/t13-/m0/s1
InChIKeyMDPKSQVQUNXODQ-ZDUSSCGKSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide (CID 159536092) is N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide is O=C(N[C@H]1CCCN(CCC(F)(F)F)C1)C1=C2C=CC=C2C=C1.
What is the InChIKey of N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide?
The InChIKey is MDPKSQVQUNXODQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19F3N2O/c18-17(19,20)8-10-22-9-2-4-13(11-22)21-16(23)15-7-6-12-3-1-5-14(12)15/h1,3,5-7,13H,2,4,8-11H2,(H,21,23)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide?
N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide has a molecular weight of 324.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pentalene-1-carboxamide is sourced from PubChem (CID 159536092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).