(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine

C22H28F2N2O — CID 118419759

IUPAC(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1
InChIInChI=1S/C22H28F2N2O/c1-14(2)12-22(3,25)13-27-20-7-6-16(10-18(20)15-4-5-15)17-8-9-26-19(11-17)21(23)24/h6-11,14-15,21H,4-5,12-13,25H2,1-3H3/t22-/m0/s1
InChIKeyYUEONCDQDNXPAO-QFIPXVFZSA-N
MW374.48 g/mol
LogP5.71
Rot. Bonds8

About (2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 118419759) has the molecular formula C22H28F2N2O and a molecular weight of 374.48 g/mol. Its IUPAC name is (2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID118419759
Molecular FormulaC22H28F2N2O
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1
InChIInChI=1S/C22H28F2N2O/c1-14(2)12-22(3,25)13-27-20-7-6-16(10-18(20)15-4-5-15)17-8-9-26-19(11-17)21(23)24/h6-11,14-15,21H,4-5,12-13,25H2,1-3H3/t22-/m0/s1
InChIKeyYUEONCDQDNXPAO-QFIPXVFZSA-N
XLogP5.71
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine (CID 118419759) is (2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1.
What is the InChIKey of (2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is YUEONCDQDNXPAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28F2N2O/c1-14(2)12-22(3,25)13-27-20-7-6-16(10-18(20)15-4-5-15)17-8-9-26-19(11-17)21(23)24/h6-11,14-15,21H,4-5,12-13,25H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 374.48 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118419759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).