benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate

C33H34F3N7O4 — CID 86726902

IUPACbenzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
SMILESN[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C33H34F3N7O4/c34-33(35,36)23-15-24(37)19-43(18-23)29-8-9-38-17-28(29)40-31(44)30-27(41-32(45)47-20-21-4-2-1-3-5-21)14-22-6-7-25(16-26(22)39-30)42-10-12-46-13-11-42/h1-9,14,16-17,23-24H,10-13,15,18-20,37H2,(H,40,44)(H,41,45)/t23-,24+/m1/s1
InChIKeySSYXMWOZHVTBBQ-RPWUZVMVSA-N
MW649.67 g/mol
LogP5.18
Rot. Bonds7

About benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate

benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate (PubChem CID 86726902) has the molecular formula C33H34F3N7O4 and a molecular weight of 649.67 g/mol. Its IUPAC name is benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
PubChem CID86726902
Molecular FormulaC33H34F3N7O4
Molecular Weight649.67 g/mol
Exact Mass649.26
IUPAC Namebenzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
SMILESN[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C33H34F3N7O4/c34-33(35,36)23-15-24(37)19-43(18-23)29-8-9-38-17-28(29)40-31(44)30-27(41-32(45)47-20-21-4-2-1-3-5-21)14-22-6-7-25(16-26(22)39-30)42-10-12-46-13-11-42/h1-9,14,16-17,23-24H,10-13,15,18-20,37H2,(H,40,44)(H,41,45)/t23-,24+/m1/s1
InChIKeySSYXMWOZHVTBBQ-RPWUZVMVSA-N
XLogP5.18
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate (CID 86726902) is benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate is N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate?
The InChIKey is SSYXMWOZHVTBBQ-RPWUZVMVSA-N. The full InChI is InChI=1S/C33H34F3N7O4/c34-33(35,36)23-15-24(37)19-43(18-23)29-8-9-38-17-28(29)40-31(44)30-27(41-32(45)47-20-21-4-2-1-3-5-21)14-22-6-7-25(16-26(22)39-30)42-10-12-46-13-11-42/h1-9,14,16-17,23-24H,10-13,15,18-20,37H2,(H,40,44)(H,41,45)/t23-,24+/m1/s1.
What are the key properties of benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate?
benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate has a molecular weight of 649.67 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate is sourced from PubChem (CID 86726902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).