[(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol

C24H29F2NO3 — CID 175065045

IUPAC[(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCOc1ccc(OCC2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)c(F)c1F
InChIInChI=1S/C24H29F2NO3/c1-29-20-6-7-21(23(26)22(20)25)30-13-15-2-3-17-11-18(5-4-16(17)10-15)19-8-9-24(27,12-19)14-28/h4-7,11,15,19,28H,2-3,8-10,12-14,27H2,1H3/t15?,19-,24+/m0/s1
InChIKeyQDODESOGZNODNS-QJZMUREISA-N
MW417.50 g/mol
LogP4.11
Rot. Bonds6

About [(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol

[(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (PubChem CID 175065045) has the molecular formula C24H29F2NO3 and a molecular weight of 417.50 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
PubChem CID175065045
Molecular FormulaC24H29F2NO3
Molecular Weight417.50 g/mol
Exact Mass417.21
IUPAC Name[(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCOc1ccc(OCC2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)c(F)c1F
InChIInChI=1S/C24H29F2NO3/c1-29-20-6-7-21(23(26)22(20)25)30-13-15-2-3-17-11-18(5-4-16(17)10-15)19-8-9-24(27,12-19)14-28/h4-7,11,15,19,28H,2-3,8-10,12-14,27H2,1H3/t15?,19-,24+/m0/s1
InChIKeyQDODESOGZNODNS-QJZMUREISA-N
XLogP4.11
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (CID 175065045) is [(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is COc1ccc(OCC2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)c(F)c1F.
What is the InChIKey of [(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The InChIKey is QDODESOGZNODNS-QJZMUREISA-N. The full InChI is InChI=1S/C24H29F2NO3/c1-29-20-6-7-21(23(26)22(20)25)30-13-15-2-3-17-11-18(5-4-16(17)10-15)19-8-9-24(27,12-19)14-28/h4-7,11,15,19,28H,2-3,8-10,12-14,27H2,1H3/t15?,19-,24+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
[(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol has a molecular weight of 417.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[6-[(2,3-difluoro-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is sourced from PubChem (CID 175065045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).