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N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide

C30H33ClF2N2O3 — CID 123682110

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C(F)(F)CCc1ccc2ccccc2c1
InChIInChI=1S/C30H33ClF2N2O3/c31-25-18-23(9-12-27(25)38-24-10-11-24)28(36)26(19-35-15-3-4-16-35)34-29(37)30(32,33)14-13-20-7-8-21-5-1-2-6-22(21)17-20/h1-2,5-9,12,17-18,24,26,28,36H,3-4,10-11,13-16,19H2,(H,34,37)
InChIKeyIYSSXBVTWXLDMA-UHFFFAOYSA-N
MW543.05 g/mol
LogP5.92
Rot. Bonds11

About N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide

N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide (PubChem CID 123682110) has the molecular formula C30H33ClF2N2O3 and a molecular weight of 543.05 g/mol. Its IUPAC name is N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide
PubChem CID123682110
Molecular FormulaC30H33ClF2N2O3
Molecular Weight543.05 g/mol
Exact Mass542.21
IUPAC NameN-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C(F)(F)CCc1ccc2ccccc2c1
InChIInChI=1S/C30H33ClF2N2O3/c31-25-18-23(9-12-27(25)38-24-10-11-24)28(36)26(19-35-15-3-4-16-35)34-29(37)30(32,33)14-13-20-7-8-21-5-1-2-6-22(21)17-20/h1-2,5-9,12,17-18,24,26,28,36H,3-4,10-11,13-16,19H2,(H,34,37)
InChIKeyIYSSXBVTWXLDMA-UHFFFAOYSA-N
XLogP5.92
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.05
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide?
The IUPAC name of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide (CID 123682110) is N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide.
What is the SMILES notation for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide?
The canonical SMILES for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide is O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C(F)(F)CCc1ccc2ccccc2c1.
What is the InChIKey of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide?
The InChIKey is IYSSXBVTWXLDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N2O3/c31-25-18-23(9-12-27(25)38-24-10-11-24)28(36)26(19-35-15-3-4-16-35)34-29(37)30(32,33)14-13-20-7-8-21-5-1-2-6-22(21)17-20/h1-2,5-9,12,17-18,24,26,28,36H,3-4,10-11,13-16,19H2,(H,34,37).
What are the key properties of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide?
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide has a molecular weight of 543.05 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide is sourced from PubChem (CID 123682110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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