tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate

C27H29ClFN3O5 — CID 86731270

IUPACtert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate
SMILESC[C@@H](COc1cc(Cl)c(NC(=O)c2ccc(OCc3ccccc3)c(F)c2)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H29ClFN3O5/c1-17(31-26(34)37-27(2,3)4)15-36-24-13-20(28)22(14-30-24)32-25(33)19-10-11-23(21(29)12-19)35-16-18-8-6-5-7-9-18/h5-14,17H,15-16H2,1-4H3,(H,31,34)(H,32,33)/t17-/m0/s1
InChIKeyIUSUVEUREJHZHS-KRWDZBQOSA-N
MW530.00 g/mol
LogP6.00
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate (PubChem CID 86731270) has the molecular formula C27H29ClFN3O5 and a molecular weight of 530.00 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate
PubChem CID86731270
Molecular FormulaC27H29ClFN3O5
Molecular Weight530.00 g/mol
Exact Mass529.18
IUPAC Nametert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate
SMILESC[C@@H](COc1cc(Cl)c(NC(=O)c2ccc(OCc3ccccc3)c(F)c2)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H29ClFN3O5/c1-17(31-26(34)37-27(2,3)4)15-36-24-13-20(28)22(14-30-24)32-25(33)19-10-11-23(21(29)12-19)35-16-18-8-6-5-7-9-18/h5-14,17H,15-16H2,1-4H3,(H,31,34)(H,32,33)/t17-/m0/s1
InChIKeyIUSUVEUREJHZHS-KRWDZBQOSA-N
XLogP6.00
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.00
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate (CID 86731270) is tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate is C[C@@H](COc1cc(Cl)c(NC(=O)c2ccc(OCc3ccccc3)c(F)c2)cn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate?
The InChIKey is IUSUVEUREJHZHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29ClFN3O5/c1-17(31-26(34)37-27(2,3)4)15-36-24-13-20(28)22(14-30-24)32-25(33)19-10-11-23(21(29)12-19)35-16-18-8-6-5-7-9-18/h5-14,17H,15-16H2,1-4H3,(H,31,34)(H,32,33)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate has a molecular weight of 530.00 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[4-chloro-5-[(3-fluoro-4-phenylmethoxybenzoyl)amino]-2-pyridinyl]oxy]propan-2-yl]carbamate is sourced from PubChem (CID 86731270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).