N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine

C21H19F4N3O — CID 170958670

IUPACN-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine
SMILESFc1ccc2c(c1)OC[C@H](N1CCC1)[C@H]2Nc1cccc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C21H19F4N3O/c22-12-5-6-13-18(9-12)29-11-17(28-7-2-8-28)20(13)27-16-4-1-3-15-14(16)10-19(26-15)21(23,24)25/h1,3-6,9-10,17,20,26-27H,2,7-8,11H2/t17-,20-/m0/s1
InChIKeyCHHDXMQHSVNONZ-PXNSSMCTSA-N
MW405.40 g/mol
LogP4.95
Rot. Bonds3

About N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine

N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine (PubChem CID 170958670) has the molecular formula C21H19F4N3O and a molecular weight of 405.40 g/mol. Its IUPAC name is N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine
PubChem CID170958670
Molecular FormulaC21H19F4N3O
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC NameN-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine
SMILESFc1ccc2c(c1)OC[C@H](N1CCC1)[C@H]2Nc1cccc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C21H19F4N3O/c22-12-5-6-13-18(9-12)29-11-17(28-7-2-8-28)20(13)27-16-4-1-3-15-14(16)10-19(26-15)21(23,24)25/h1,3-6,9-10,17,20,26-27H,2,7-8,11H2/t17-,20-/m0/s1
InChIKeyCHHDXMQHSVNONZ-PXNSSMCTSA-N
XLogP4.95
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine?
The IUPAC name of N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine (CID 170958670) is N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine.
What is the SMILES notation for N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine?
The canonical SMILES for N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine is Fc1ccc2c(c1)OC[C@H](N1CCC1)[C@H]2Nc1cccc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine?
The InChIKey is CHHDXMQHSVNONZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H19F4N3O/c22-12-5-6-13-18(9-12)29-11-17(28-7-2-8-28)20(13)27-16-4-1-3-15-14(16)10-19(26-15)21(23,24)25/h1,3-6,9-10,17,20,26-27H,2,7-8,11H2/t17-,20-/m0/s1.
What are the key properties of N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine?
N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine has a molecular weight of 405.40 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-(azetidin-1-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine is sourced from PubChem (CID 170958670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).