5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine

C31H35F3N2O3 — CID 158563703

IUPAC5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine
SMILESCC(C)C[C@@H](CCN)c1cccc2c1Cc1ccccc1-2.O=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1
InChIInChI=1S/C20H25N.C11H10F3NO3/c1-14(2)12-16(10-11-21)18-8-5-9-19-17-7-4-3-6-15(17)13-20(18)19;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h3-9,14,16H,10-13,21H2,1-2H3;3-4,6H,1-2,5H2,(H,16,17)/t16-;/m1./s1
InChIKeyHREZCLKVRKXPNC-PKLMIRHRSA-N
MW540.63 g/mol
LogP7.33
Rot. Bonds9

About 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine

5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine (PubChem CID 158563703) has the molecular formula C31H35F3N2O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine.

Molecular Properties

Compound Name5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine
PubChem CID158563703
Molecular FormulaC31H35F3N2O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC Name5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine
SMILESCC(C)C[C@@H](CCN)c1cccc2c1Cc1ccccc1-2.O=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1
InChIInChI=1S/C20H25N.C11H10F3NO3/c1-14(2)12-16(10-11-21)18-8-5-9-19-17-7-4-3-6-15(17)13-20(18)19;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h3-9,14,16H,10-13,21H2,1-2H3;3-4,6H,1-2,5H2,(H,16,17)/t16-;/m1./s1
InChIKeyHREZCLKVRKXPNC-PKLMIRHRSA-N
XLogP7.33
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine?
The IUPAC name of 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine (CID 158563703) is 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine.
What is the SMILES notation for 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine?
The canonical SMILES for 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine is CC(C)C[C@@H](CCN)c1cccc2c1Cc1ccccc1-2.O=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1.
What is the InChIKey of 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine?
The InChIKey is HREZCLKVRKXPNC-PKLMIRHRSA-N. The full InChI is InChI=1S/C20H25N.C11H10F3NO3/c1-14(2)12-16(10-11-21)18-8-5-9-19-17-7-4-3-6-15(17)13-20(18)19;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h3-9,14,16H,10-13,21H2,1-2H3;3-4,6H,1-2,5H2,(H,16,17)/t16-;/m1./s1.
What are the key properties of 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine?
5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine has a molecular weight of 540.63 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;(3S)-3-(9H-fluoren-1-yl)-5-methylhexan-1-amine is sourced from PubChem (CID 158563703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).