N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide

C16H17F3N2O — CID 159351801

IUPACN-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide
SMILESO=C(N[C@@H]1CCN(CCC(F)(F)F)C1)C1=C2C=CC=C2C=C1
InChIInChI=1S/C16H17F3N2O/c17-16(18,19)7-9-21-8-6-12(10-21)20-15(22)14-5-4-11-2-1-3-13(11)14/h1-5,12H,6-10H2,(H,20,22)/t12-/m1/s1
InChIKeyLHKLELFZTOJAAU-GFCCVEGCSA-N
MW310.32 g/mol
LogP2.49
Rot. Bonds4

About N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide

N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide (PubChem CID 159351801) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide
PubChem CID159351801
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC NameN-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide
SMILESO=C(N[C@@H]1CCN(CCC(F)(F)F)C1)C1=C2C=CC=C2C=C1
InChIInChI=1S/C16H17F3N2O/c17-16(18,19)7-9-21-8-6-12(10-21)20-15(22)14-5-4-11-2-1-3-13(11)14/h1-5,12H,6-10H2,(H,20,22)/t12-/m1/s1
InChIKeyLHKLELFZTOJAAU-GFCCVEGCSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide (CID 159351801) is N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide is O=C(N[C@@H]1CCN(CCC(F)(F)F)C1)C1=C2C=CC=C2C=C1.
What is the InChIKey of N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide?
The InChIKey is LHKLELFZTOJAAU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17F3N2O/c17-16(18,19)7-9-21-8-6-12(10-21)20-15(22)14-5-4-11-2-1-3-13(11)14/h1-5,12H,6-10H2,(H,20,22)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide?
N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide has a molecular weight of 310.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pentalene-1-carboxamide is sourced from PubChem (CID 159351801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).