(3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine

C23H27F4N3O — CID 164850500

IUPAC(3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine
SMILESN[C@]1(C2CCC(OC(F)F)CC2)CCCN(c2ccc(-c3ccc(F)c(F)c3)nc2)C1
InChIInChI=1S/C23H27F4N3O/c24-19-8-2-15(12-20(19)25)21-9-5-17(13-29-21)30-11-1-10-23(28,14-30)16-3-6-18(7-4-16)31-22(26)27/h2,5,8-9,12-13,16,18,22H,1,3-4,6-7,10-11,14,28H2/t16?,18?,23-/m1/s1
InChIKeyLPDPAYAUFRTNJY-OGRDWSCISA-N
MW437.48 g/mol
LogP5.12
Rot. Bonds5

About (3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine

(3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine (PubChem CID 164850500) has the molecular formula C23H27F4N3O and a molecular weight of 437.48 g/mol. Its IUPAC name is (3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine
PubChem CID164850500
Molecular FormulaC23H27F4N3O
Molecular Weight437.48 g/mol
Exact Mass437.21
IUPAC Name(3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine
SMILESN[C@]1(C2CCC(OC(F)F)CC2)CCCN(c2ccc(-c3ccc(F)c(F)c3)nc2)C1
InChIInChI=1S/C23H27F4N3O/c24-19-8-2-15(12-20(19)25)21-9-5-17(13-29-21)30-11-1-10-23(28,14-30)16-3-6-18(7-4-16)31-22(26)27/h2,5,8-9,12-13,16,18,22H,1,3-4,6-7,10-11,14,28H2/t16?,18?,23-/m1/s1
InChIKeyLPDPAYAUFRTNJY-OGRDWSCISA-N
XLogP5.12
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine?
The IUPAC name of (3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine (CID 164850500) is (3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine.
What is the SMILES notation for (3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine?
The canonical SMILES for (3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine is N[C@]1(C2CCC(OC(F)F)CC2)CCCN(c2ccc(-c3ccc(F)c(F)c3)nc2)C1.
What is the InChIKey of (3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine?
The InChIKey is LPDPAYAUFRTNJY-OGRDWSCISA-N. The full InChI is InChI=1S/C23H27F4N3O/c24-19-8-2-15(12-20(19)25)21-9-5-17(13-29-21)30-11-1-10-23(28,14-30)16-3-6-18(7-4-16)31-22(26)27/h2,5,8-9,12-13,16,18,22H,1,3-4,6-7,10-11,14,28H2/t16?,18?,23-/m1/s1.
What are the key properties of (3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine?
(3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine has a molecular weight of 437.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(difluoromethoxy)cyclohexyl]-1-[6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-amine is sourced from PubChem (CID 164850500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).